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

C18H11F3N2O3 — CID 4006884

IUPAC3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESN#CC(=Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H11F3N2O3/c19-18(20,21)14-5-1-3-11(8-14)7-13(10-22)16(24)23-15-6-2-4-12(9-15)17(25)26/h1-9H,(H,23,24)(H,25,26)
InChIKeyDGDCLAHQYVZTBW-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.95
Rot. Bonds4

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

3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 4006884) has the molecular formula C18H11F3N2O3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID4006884
Molecular FormulaC18H11F3N2O3
Molecular Weight360.29 g/mol
Exact Mass360.07
IUPAC Name3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESN#CC(=Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H11F3N2O3/c19-18(20,21)14-5-1-3-11(8-14)7-13(10-22)16(24)23-15-6-2-4-12(9-15)17(25)26/h1-9H,(H,23,24)(H,25,26)
InChIKeyDGDCLAHQYVZTBW-UHFFFAOYSA-N
XLogP3.95
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550712
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid
CID 126157948
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(Z)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 124652758
(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126247313
5-[(Z)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-phenylmethoxybenzoic acid
CID 1278488

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid (CID 4006884) is 3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid is N#CC(=Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is DGDCLAHQYVZTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3/c19-18(20,21)14-5-1-3-11(8-14)7-13(10-22)16(24)23-15-6-2-4-12(9-15)17(25)26/h1-9H,(H,23,24)(H,25,26).
What are the key properties of 3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 360.29 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 4006884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).