2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid

C15H17F5N2O2 — CID 169124374

IUPAC2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1nc(N2CCCC(F)(F)CC2)c(C(=O)O)c(C)c1C(F)(F)F
InChIInChI=1S/C15H17F5N2O2/c1-8-10(13(23)24)12(21-9(2)11(8)15(18,19)20)22-6-3-4-14(16,17)5-7-22/h3-7H2,1-2H3,(H,23,24)
InChIKeyATMMKSSGLSBIJV-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.04
Rot. Bonds2

About 2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 169124374) has the molecular formula C15H17F5N2O2 and a molecular weight of 352.30 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID169124374
Molecular FormulaC15H17F5N2O2
Molecular Weight352.30 g/mol
Exact Mass352.12
IUPAC Name2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1nc(N2CCCC(F)(F)CC2)c(C(=O)O)c(C)c1C(F)(F)F
InChIInChI=1S/C15H17F5N2O2/c1-8-10(13(23)24)12(21-9(2)11(8)15(18,19)20)22-6-3-4-14(16,17)5-7-22/h3-7H2,1-2H3,(H,23,24)
InChIKeyATMMKSSGLSBIJV-UHFFFAOYSA-N
XLogP4.04
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 169124374) is 2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid is Cc1nc(N2CCCC(F)(F)CC2)c(C(=O)O)c(C)c1C(F)(F)F.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is ATMMKSSGLSBIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F5N2O2/c1-8-10(13(23)24)12(21-9(2)11(8)15(18,19)20)22-6-3-4-14(16,17)5-7-22/h3-7H2,1-2H3,(H,23,24).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 352.30 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 169124374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).