2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid

C16H15F2NO2 — CID 107935577

IUPAC2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid
SMILESCc1ccc(CN(C)c2ccc(C(=O)O)c(F)c2F)cc1
InChIInChI=1S/C16H15F2NO2/c1-10-3-5-11(6-4-10)9-19(2)13-8-7-12(16(20)21)14(17)15(13)18/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyOJJMJNHOKOAKNC-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.61
Rot. Bonds4

About 2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid

2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid (PubChem CID 107935577) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid
PubChem CID107935577
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid
SMILESCc1ccc(CN(C)c2ccc(C(=O)O)c(F)c2F)cc1
InChIInChI=1S/C16H15F2NO2/c1-10-3-5-11(6-4-10)9-19(2)13-8-7-12(16(20)21)14(17)15(13)18/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyOJJMJNHOKOAKNC-UHFFFAOYSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]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

4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid
CID 107935659
4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid
CID 107935744
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049
6-methyl-4-[methyl-[(4-methylphenyl)methyl]amino]pyridine-3-carboxylic acid
CID 81233138
2,3-difluoro-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
CID 107935631
2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
CID 107935617
4-(diethylamino)-2,3-difluorobenzoic acid
CID 107935565
5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513125
3-fluoro-2-[(4-fluorophenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 105382002
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid
CID 28798661
4-fluoro-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 28798518
methyl 5-amino-2-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 61305683

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid (CID 107935577) is 2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid is Cc1ccc(CN(C)c2ccc(C(=O)O)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid?
The InChIKey is OJJMJNHOKOAKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-10-3-5-11(6-4-10)9-19(2)13-8-7-12(16(20)21)14(17)15(13)18/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid?
2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid has a molecular weight of 291.30 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 107935577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).