6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid

C15H12Cl2FNO2 — CID 116533410

IUPAC6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1nc(-c2cc(F)c(Cl)cc2Cl)ccc1C(=O)O
InChIInChI=1S/C15H12Cl2FNO2/c1-7(2)14-8(15(20)21)3-4-13(19-14)9-5-12(18)11(17)6-10(9)16/h3-7H,1-2H3,(H,20,21)
InChIKeyIYOLJKJXJOBQJB-UHFFFAOYSA-N
MW328.17 g/mol
LogP5.02
Rot. Bonds3

About 6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid

6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 116533410) has the molecular formula C15H12Cl2FNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is 6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid
PubChem CID116533410
Molecular FormulaC15H12Cl2FNO2
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1nc(-c2cc(F)c(Cl)cc2Cl)ccc1C(=O)O
InChIInChI=1S/C15H12Cl2FNO2/c1-7(2)14-8(15(20)21)3-4-13(19-14)9-5-12(18)11(17)6-10(9)16/h3-7H,1-2H3,(H,20,21)
InChIKeyIYOLJKJXJOBQJB-UHFFFAOYSA-N
XLogP5.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.17
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-(5-chlorothiophen-2-yl)-2-propan-2-ylpyridine-3-carboxylic acid
CID 116533409
6-(5-bromothiophen-2-yl)-2-propan-2-ylpyridine-3-carboxylic acid
CID 116533474
6-(2,4-dichloro-5-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 81495404
6-(1-benzofuran-2-yl)-2-propan-2-ylpyridine-3-carboxylic acid
CID 116533402
5-fluoro-2-(2,4,5-trichlorophenyl)pyridine-4-carboxylic acid
CID 133088789
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
3-(2,4-dichloro-5-fluorophenyl)-1H-pyridazin-6-one
CID 60929393
1-[4-(2,4-dichloro-5-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine
CID 61338792
4-(4-chloro-2,5-difluorophenyl)pyridine-3-carboxylic acid
CID 86710327
6-(2,4-difluorophenyl)-2-methylpyridine-3-carboxylic acid
CID 69042733
2-fluoro-6-(2,4,6-trichlorophenyl)pyridine-3-carboxylic acid
CID 133090291
5-chloro-4-fluoro-2-propan-2-yloxybenzoic acid
CID 118331973

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid (CID 116533410) is 6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid is CC(C)c1nc(-c2cc(F)c(Cl)cc2Cl)ccc1C(=O)O.
What is the InChIKey of 6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is IYOLJKJXJOBQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO2/c1-7(2)14-8(15(20)21)3-4-13(19-14)9-5-12(18)11(17)6-10(9)16/h3-7H,1-2H3,(H,20,21).
What are the key properties of 6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid?
6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 328.17 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichloro-5-fluorophenyl)-2-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 116533410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).