3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid

C16H15F2NO2 — CID 115526266

IUPAC3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2cccc(C(F)F)c2)cccc1C(=O)O
InChIInChI=1S/C16H15F2NO2/c1-10-13(16(20)21)6-3-7-14(10)19-9-11-4-2-5-12(8-11)15(17)18/h2-8,15,19H,9H2,1H3,(H,20,21)
InChIKeyUHQBKRQXPZYPAY-UHFFFAOYSA-N
MW291.30 g/mol
LogP4.24
Rot. Bonds5

About 3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid

3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid (PubChem CID 115526266) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid
PubChem CID115526266
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2cccc(C(F)F)c2)cccc1C(=O)O
InChIInChI=1S/C16H15F2NO2/c1-10-13(16(20)21)6-3-7-14(10)19-9-11-4-2-5-12(8-11)15(17)18/h2-8,15,19H,9H2,1H3,(H,20,21)
InChIKeyUHQBKRQXPZYPAY-UHFFFAOYSA-N
XLogP4.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic 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-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526100
N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dimethylaniline
CID 115525992
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
CID 106528386
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526263
N-[[3-(difluoromethyl)phenyl]methyl]-2-ethylaniline
CID 115525983
3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059349
3-[(3-hydroxyphenyl)methylamino]-2-methylbenzamide
CID 43694119
3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid
CID 17058241
3-[(3-hydroxyphenyl)methylamino]-N,2-dimethylbenzamide
CID 43734564
N-[[3-(difluoromethyl)phenyl]methyl]-2-iodoaniline
CID 113328691

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid (CID 115526266) is 3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid is Cc1c(NCc2cccc(C(F)F)c2)cccc1C(=O)O.
What is the InChIKey of 3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid?
The InChIKey is UHQBKRQXPZYPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-10-13(16(20)21)6-3-7-14(10)19-9-11-4-2-5-12(8-11)15(17)18/h2-8,15,19H,9H2,1H3,(H,20,21).
What are the key properties of 3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid?
3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid has a molecular weight of 291.30 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 115526266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).