2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid

C14H11ClF2N2O2 — CID 71104165

IUPAC2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid
SMILESCc1ncc(Nc2c(C(=O)O)ccc(F)c2F)c(C)c1Cl
InChIInChI=1S/C14H11ClF2N2O2/c1-6-10(5-18-7(2)11(6)15)19-13-8(14(20)21)3-4-9(16)12(13)17/h3-5,19H,1-2H3,(H,20,21)
InChIKeyRBXUVRSJRHLLFQ-UHFFFAOYSA-N
MW312.70 g/mol
LogP4.07
Rot. Bonds3

About 2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid

2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid (PubChem CID 71104165) has the molecular formula C14H11ClF2N2O2 and a molecular weight of 312.70 g/mol. Its IUPAC name is 2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid.

Molecular Properties

Compound Name2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid
PubChem CID71104165
Molecular FormulaC14H11ClF2N2O2
Molecular Weight312.70 g/mol
Exact Mass312.05
IUPAC Name2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid
SMILESCc1ncc(Nc2c(C(=O)O)ccc(F)c2F)c(C)c1Cl
InChIInChI=1S/C14H11ClF2N2O2/c1-6-10(5-18-7(2)11(6)15)19-13-8(14(20)21)3-4-9(16)12(13)17/h3-5,19H,1-2H3,(H,20,21)
InChIKeyRBXUVRSJRHLLFQ-UHFFFAOYSA-N
XLogP4.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.70
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-methylanilino)-3,4-difluorobenzoic acid
CID 142266274
N-(5-chloro-4,6-dimethyl-3-pyridinyl)-4-fluorobenzamide
CID 75537596
2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid
CID 144842411
5,6-dichloro-4-(4-fluoro-2-methylanilino)pyridine-3-carboxylic acid
CID 118412477
2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid
CID 22025691
3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid
CID 71104167
4-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 14550445
2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid
CID 21128606
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357
5-chloro-6-(ethenylamino)-4-(2-fluoro-4-methylanilino)pyridine-3-carboxylic acid
CID 143414643
4-bromo-5-chloro-6-methylpyridine-3-carboxylic acid
CID 71757352
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid?
The IUPAC name of 2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid (CID 71104165) is 2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid.
What is the SMILES notation for 2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid?
The canonical SMILES for 2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid is Cc1ncc(Nc2c(C(=O)O)ccc(F)c2F)c(C)c1Cl.
What is the InChIKey of 2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid?
The InChIKey is RBXUVRSJRHLLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2O2/c1-6-10(5-18-7(2)11(6)15)19-13-8(14(20)21)3-4-9(16)12(13)17/h3-5,19H,1-2H3,(H,20,21).
What are the key properties of 2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid?
2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid has a molecular weight of 312.70 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid is sourced from PubChem (CID 71104165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).