4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid

C17H12F3NO3 — CID 13228845

IUPAC4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12F3NO3/c18-17(19,20)13-3-1-2-11(10-13)4-9-15(22)21-14-7-5-12(6-8-14)16(23)24/h1-10H,(H,21,22)(H,23,24)/b9-4+
InChIKeySXNAEXDONWECAN-RUDMXATFSA-N
MW335.28 g/mol
LogP4.06
Rot. Bonds4

About 4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid

4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 13228845) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is 4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID13228845
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Name4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12F3NO3/c18-17(19,20)13-3-1-2-11(10-13)4-9-15(22)21-14-7-5-12(6-8-14)16(23)24/h1-10H,(H,21,22)(H,23,24)/b9-4+
InChIKeySXNAEXDONWECAN-RUDMXATFSA-N
XLogP4.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3903026
(E)-N-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957085
N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2887493
(E)-N-(4-piperidin-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7922480
4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 54192223
N-(2-methoxyphenyl)-4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzamide
CID 2349234
N-(3-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4987366
(E)-N-(2,6-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808995
(E)-3-(3-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684281
(E)-N-(4-amino-2-methylquinolin-6-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 15133402
N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 74440295

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid (CID 13228845) is 4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is SXNAEXDONWECAN-RUDMXATFSA-N. The full InChI is InChI=1S/C17H12F3NO3/c18-17(19,20)13-3-1-2-11(10-13)4-9-15(22)21-14-7-5-12(6-8-14)16(23)24/h1-10H,(H,21,22)(H,23,24)/b9-4+.
What are the key properties of 4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 335.28 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 13228845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).