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

C18H14F3NO3 — CID 23292197

IUPAC3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccccc1C(F)(F)F)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H14F3NO3/c1-11(9-12-5-2-3-8-15(12)18(19,20)21)16(23)22-14-7-4-6-13(10-14)17(24)25/h2-10H,1H3,(H,22,23)(H,24,25)/b11-9+
InChIKeyDOGVSNGYCPQQCQ-PKNBQFBNSA-N
MW349.31 g/mol
LogP4.45
Rot. Bonds4

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

3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 23292197) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID23292197
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccccc1C(F)(F)F)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H14F3NO3/c1-11(9-12-5-2-3-8-15(12)18(19,20)21)16(23)22-14-7-4-6-13(10-14)17(24)25/h2-10H,1H3,(H,22,23)(H,24,25)/b11-9+
InChIKeyDOGVSNGYCPQQCQ-PKNBQFBNSA-N
XLogP4.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.45
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

(Z)-N-(3-acetamidophenyl)-2-methyl-3-phenylprop-2-enamide
CID 889416
3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 5088843
(2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 70043020
3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid
CID 134109892
3-(trifluoromethylcarbamoylamino)benzoic acid
CID 108865792
N-(3-acetylphenyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114078
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
N-(3-acetylphenyl)-3-(2-chlorophenyl)-2-phenylprop-2-enamide
CID 1320171
1-[(E)-2-fluoro-2-phenylethenyl]-2-(trifluoromethyl)benzene
CID 11076364
N-(3-acetylphenyl)-3-[2-(trifluoromethyl)anilino]propanamide
CID 109040680
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid
CID 79805170
(2E,4Z)-N-(3-acetylphenyl)-5-hydroxy-2-methylpenta-2,4-dienamide
CID 163743441

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid (CID 23292197) is 3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid is C/C(=C\c1ccccc1C(F)(F)F)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is DOGVSNGYCPQQCQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H14F3NO3/c1-11(9-12-5-2-3-8-15(12)18(19,20)21)16(23)22-14-7-4-6-13(10-14)17(24)25/h2-10H,1H3,(H,22,23)(H,24,25)/b11-9+.
What are the key properties of 3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid?
3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 349.31 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 23292197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).