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1284180-11-5 | Benzoic acid, 3-[[4-(trifluoromethyl)phenyl]amino]-
CAS No: 1284180-11-5 Catalog No: AG000Y2P MDL No:
Product Description
Catalog Number:
AG000Y2P
Chemical Name:
Benzoic acid, 3-[[4-(trifluoromethyl)phenyl]amino]-
CAS Number:
1284180-11-5
Molecular Formula:
C14H10F3NO2
Molecular Weight:
281.2299
IUPAC Name:
3-[4-(trifluoromethyl)anilino]benzoic acid
InChI:
InChI=1S/C14H10F3NO2/c15-14(16,17)10-4-6-11(7-5-10)18-12-3-1-2-9(8-12)13(19)20/h1-8,18H,(H,19,20)
InChI Key:
MDZIRNPRVJEHHX-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)Nc1ccc(cc1)C(F)(F)F
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.066g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
281.234g/mol
Monoisotopic Mass:
281.066g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
49.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
Literature
| Title | Journal |
|---|---|
| Crystal structures of AKR1C3 containing an N-(aryl)amino-benzoate inhibitor and a bifunctional AKR1C3 inhibitor and androgen receptor antagonist. Therapeutic leads for castrate resistant prostate cancer. | Bioorganic & medicinal chemistry letters 20120515 |
| Development of potent and selective inhibitors of aldo-keto reductase 1C3 (type 5 17β-hydroxysteroid dehydrogenase) based on N-phenyl-aminobenzoates and their structure-activity relationships. | Journal of medicinal chemistry 20120308 |
| Discovery of substituted 3-(phenylamino)benzoic acids as potent and selective inhibitors of type 5 17β-hydroxysteroid dehydrogenase (AKR1C3). | Bioorganic & medicinal chemistry letters 20110301 |
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