2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid

C15H13F2NO2 — CID 115485286

IUPAC2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1cccc(F)c1)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H13F2NO2/c1-18(9-10-3-2-4-11(16)7-10)12-5-6-13(15(19)20)14(17)8-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyJSQXYKXSLDWWKY-UHFFFAOYSA-N
MW277.27 g/mol
LogP3.30
Rot. Bonds4

About 2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid

2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid (PubChem CID 115485286) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is 2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
PubChem CID115485286
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1cccc(F)c1)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H13F2NO2/c1-18(9-10-3-2-4-11(16)7-10)12-5-6-13(15(19)20)14(17)8-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyJSQXYKXSLDWWKY-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]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-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770
2-[(3-fluorophenyl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 62703512
2-fluoro-4-[furan-3-ylmethyl(methyl)amino]benzoic acid
CID 115485376
3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid
CID 80517596
2-fluoro-4-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 113319885
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
4-[(3-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81274312
5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 107193614
4-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methylaniline
CID 28946499
4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid
CID 62121477
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
4-(2-aminoethyl)-N-[(3-fluorophenyl)methyl]-N,3-dimethylaniline
CID 63784239

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid (CID 115485286) is 2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid is CN(Cc1cccc(F)c1)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid?
The InChIKey is JSQXYKXSLDWWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c1-18(9-10-3-2-4-11(16)7-10)12-5-6-13(15(19)20)14(17)8-12/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid?
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid has a molecular weight of 277.27 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 115485286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).