2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid

C17H15F3NO2P — CID 155747630

IUPAC2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1Nc1ccc(P)cc1C1CC1
InChIInChI=1S/C17H15F3NO2P/c18-17(19,20)10-3-5-12(16(22)23)15(7-10)21-14-6-4-11(24)8-13(14)9-1-2-9/h3-9,21H,1-2,24H2,(H,22,23)
InChIKeyANKCBOXCVXUNJI-UHFFFAOYSA-N
MW353.28 g/mol
LogP4.53
Rot. Bonds4

About 2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid

2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid (PubChem CID 155747630) has the molecular formula C17H15F3NO2P and a molecular weight of 353.28 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid
PubChem CID155747630
Molecular FormulaC17H15F3NO2P
Molecular Weight353.28 g/mol
Exact Mass353.08
IUPAC Name2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1Nc1ccc(P)cc1C1CC1
InChIInChI=1S/C17H15F3NO2P/c18-17(19,20)10-3-5-12(16(22)23)15(7-10)21-14-6-4-11(24)8-13(14)9-1-2-9/h3-9,21H,1-2,24H2,(H,22,23)
InChIKeyANKCBOXCVXUNJI-UHFFFAOYSA-N
XLogP4.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid
CID 155452295
2-(cyclopent-3-ene-1-carbonylamino)-4-(trifluoromethyl)benzoic acid
CID 79530221
3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid
CID 77105912
2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile
CID 155452500
2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532501
3-[2-fluoro-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062709
3-[2-chloro-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062553
3-[2-methyl-5-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 105062753
2-(3,4-difluoro-2-methylanilino)-5-(trifluoromethyl)benzoic acid
CID 155452887
2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63510359
2-[(2,2-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzoic acid
CID 79870871
2-[(2-methylcyclopropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62710809

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid (CID 155747630) is 2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)cc1Nc1ccc(P)cc1C1CC1.
What is the InChIKey of 2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid?
The InChIKey is ANKCBOXCVXUNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3NO2P/c18-17(19,20)10-3-5-12(16(22)23)15(7-10)21-14-6-4-11(24)8-13(14)9-1-2-9/h3-9,21H,1-2,24H2,(H,22,23).
What are the key properties of 2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid?
2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid has a molecular weight of 353.28 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-4-phosphanylanilino)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155747630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).