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

C15H14F2N2O2 — CID 107935617

IUPAC2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
SMILESCN(CCc1ccncc1)c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C15H14F2N2O2/c1-19(9-6-10-4-7-18-8-5-10)12-3-2-11(15(20)21)13(16)14(12)17/h2-5,7-8H,6,9H2,1H3,(H,20,21)
InChIKeyXJMSAIOVNQZJOF-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.74
Rot. Bonds5

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

2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid (PubChem CID 107935617) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
PubChem CID107935617
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Name2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
SMILESCN(CCc1ccncc1)c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C15H14F2N2O2/c1-19(9-6-10-4-7-18-8-5-10)12-3-2-11(15(20)21)13(16)14(12)17/h2-5,7-8H,6,9H2,1H3,(H,20,21)
InChIKeyXJMSAIOVNQZJOF-UHFFFAOYSA-N
XLogP2.74
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid
CID 107935744
4-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
CID 63083019
2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 107935577
4-(chloromethyl)-2-fluoro-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 54944105
6-[methyl(2-pyridin-4-ylethyl)amino]pyridazine-3-carboxylic acid
CID 54944199
4-(diethylamino)-2,3-difluorobenzoic acid
CID 107935565
5-fluoro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 63673073
3-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
CID 82537728
2-chloro-4-(chloromethyl)-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 81151057
2-[methyl(2-pyridin-4-ylethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568996
2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid
CID 107119366
2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid
CID 65488128

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid (CID 107935617) is 2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid is CN(CCc1ccncc1)c1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid?
The InChIKey is XJMSAIOVNQZJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-19(9-6-10-4-7-18-8-5-10)12-3-2-11(15(20)21)13(16)14(12)17/h2-5,7-8H,6,9H2,1H3,(H,20,21).
What are the key properties of 2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid?
2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid is sourced from PubChem (CID 107935617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).