4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid

C15H12ClF2NO2 — CID 79834693

IUPAC4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid
SMILESCC(Nc1ccc(C(=O)O)c(F)c1F)c1ccccc1Cl
InChIInChI=1S/C15H12ClF2NO2/c1-8(9-4-2-3-5-11(9)16)19-12-7-6-10(15(20)21)13(17)14(12)18/h2-8,19H,1H3,(H,20,21)
InChIKeyOVGDCQKPXALDPV-UHFFFAOYSA-N
MW311.72 g/mol
LogP4.49
Rot. Bonds4

About 4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid

4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid (PubChem CID 79834693) has the molecular formula C15H12ClF2NO2 and a molecular weight of 311.72 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid
PubChem CID79834693
Molecular FormulaC15H12ClF2NO2
Molecular Weight311.72 g/mol
Exact Mass311.05
IUPAC Name4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid
SMILESCC(Nc1ccc(C(=O)O)c(F)c1F)c1ccccc1Cl
InChIInChI=1S/C15H12ClF2NO2/c1-8(9-4-2-3-5-11(9)16)19-12-7-6-10(15(20)21)13(17)14(12)18/h2-8,19H,1H3,(H,20,21)
InChIKeyOVGDCQKPXALDPV-UHFFFAOYSA-N
XLogP4.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-difluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 79834697
2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 43322123
5-bromo-2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 114895551
4-chloro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63512040
5-fluoro-2-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 63673161
2-[1-(2-chlorophenyl)ethylamino]-6-methylpyridine-3-carboxylic acid
CID 62711356
2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673035
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
2-[1-(2,5-dichlorophenyl)ethylamino]benzoic acid
CID 43322111
2,3,4-trifluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 43192515
2,4-dichloro-N-[1-(2-chlorophenyl)ethyl]aniline
CID 43081262
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid
CID 79838478

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid (CID 79834693) is 4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid is CC(Nc1ccc(C(=O)O)c(F)c1F)c1ccccc1Cl.
What is the InChIKey of 4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid?
The InChIKey is OVGDCQKPXALDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO2/c1-8(9-4-2-3-5-11(9)16)19-12-7-6-10(15(20)21)13(17)14(12)18/h2-8,19H,1H3,(H,20,21).
What are the key properties of 4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid?
4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid has a molecular weight of 311.72 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)ethylamino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 79834693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).