2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C9H4F5NO3 — CID 162732068

IUPAC2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)nc1C(=O)C(F)F
InChIInChI=1S/C9H4F5NO3/c10-7(11)6(16)5-3(8(17)18)1-2-4(15-5)9(12,13)14/h1-2,7H,(H,17,18)
InChIKeyLABFTVFLGWLGSS-UHFFFAOYSA-N
MW269.12 g/mol
LogP2.25
Rot. Bonds3

About 2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 162732068) has the molecular formula C9H4F5NO3 and a molecular weight of 269.12 g/mol. Its IUPAC name is 2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID162732068
Molecular FormulaC9H4F5NO3
Molecular Weight269.12 g/mol
Exact Mass269.01
IUPAC Name2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)nc1C(=O)C(F)F
InChIInChI=1S/C9H4F5NO3/c10-7(11)6(16)5-3(8(17)18)1-2-4(15-5)9(12,13)14/h1-2,7H,(H,17,18)
InChIKeyLABFTVFLGWLGSS-UHFFFAOYSA-N
XLogP2.25
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.12
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 97035085
2-amino-6-(trifluoromethyl)pyridine-3-carboxylic acid;nitrous acid
CID 174707233
methyl 2-(2-methylpropanoyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166454638
2-propan-2-yloxy-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877639
2-(cyclopentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876891
2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 131492339
2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 157313543
2-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118802662
2-(3-methylpentan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877094
2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 67912405
2-(triazol-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 67116498
2-(benzylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876068

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 162732068) is 2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(C(F)(F)F)nc1C(=O)C(F)F.
What is the InChIKey of 2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is LABFTVFLGWLGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5NO3/c10-7(11)6(16)5-3(8(17)18)1-2-4(15-5)9(12,13)14/h1-2,7H,(H,17,18).
What are the key properties of 2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 269.12 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroacetyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 162732068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).