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177733-57-2 | [1,1'-Biphenyl]-3-carboxylic acid, 3',5'-bis(trifluoromethyl)-
CAS No: 177733-57-2 Catalog No: AG0025IH MDL No:MFCD06858709
Product Description
Catalog Number:
AG0025IH
Chemical Name:
[1,1'-Biphenyl]-3-carboxylic acid, 3',5'-bis(trifluoromethyl)-
CAS Number:
177733-57-2
Molecular Formula:
C15H8F6O2
Molecular Weight:
334.2132
MDL Number:
MFCD06858709
IUPAC Name:
3-[3,5-bis(trifluoromethyl)phenyl]benzoic acid
InChI:
InChI=1S/C15H8F6O2/c16-14(17,18)11-5-10(6-12(7-11)15(19,20)21)8-2-1-3-9(4-8)13(22)23/h1-7H,(H,22,23)
InChI Key:
CQHZXIFZCHSGIU-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.043g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
334.217g/mol
Monoisotopic Mass:
334.043g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
Literature
| Title | Journal |
|---|---|
| Predicting human serum albumin affinity of interleukin-8 (CXCL8) inhibitors by 3D-QSPR approach. | Journal of medicinal chemistry 20050407 |
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