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116401-44-6 | 2-Butenoic acid, 4-oxo-4-[[3-(trifluoromethyl)phenyl]amino]-, (E)- (9CI)
CAS No: 116401-44-6 Catalog No: AG000CEC MDL No:
Product Description
Catalog Number:
AG000CEC
Chemical Name:
2-Butenoic acid, 4-oxo-4-[[3-(trifluoromethyl)phenyl]amino]-, (E)- (9CI)
CAS Number:
116401-44-6
Molecular Formula:
C11H8F3NO3
Molecular Weight:
259.1813
IUPAC Name:
(E)-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
InChI:
InChI=1S/C11H8F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h1-6H,(H,15,16)(H,17,18)/b5-4+
InChI Key:
XHTHMZFBLNIKJC-SNAWJCMRSA-N
SMILES:
O=C(Nc1cccc(c1)C(F)(F)F)/C=C/C(=O)O
NSC Number:
201477
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
259.046g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
259.184g/mol
Monoisotopic Mass:
259.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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