4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid

C13H15F2NO3 — CID 90424262

IUPAC4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid
SMILESCc1c(C2CCC(F)(F)CC2)ccn(C(=O)O)c1=O
InChIInChI=1S/C13H15F2NO3/c1-8-10(4-7-16(11(8)17)12(18)19)9-2-5-13(14,15)6-3-9/h4,7,9H,2-3,5-6H2,1H3,(H,18,19)
InChIKeyQAPHMDSTKSCSHK-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.98
Rot. Bonds1

About 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid

4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid (PubChem CID 90424262) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid
PubChem CID90424262
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid
SMILESCc1c(C2CCC(F)(F)CC2)ccn(C(=O)O)c1=O
InChIInChI=1S/C13H15F2NO3/c1-8-10(4-7-16(11(8)17)12(18)19)9-2-5-13(14,15)6-3-9/h4,7,9H,2-3,5-6H2,1H3,(H,18,19)
InChIKeyQAPHMDSTKSCSHK-UHFFFAOYSA-N
XLogP2.98
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid?
The IUPAC name of 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid (CID 90424262) is 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid.
What is the SMILES notation for 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid?
The canonical SMILES for 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid is Cc1c(C2CCC(F)(F)CC2)ccn(C(=O)O)c1=O.
What is the InChIKey of 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid?
The InChIKey is QAPHMDSTKSCSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-8-10(4-7-16(11(8)17)12(18)19)9-2-5-13(14,15)6-3-9/h4,7,9H,2-3,5-6H2,1H3,(H,18,19).
What are the key properties of 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid?
4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid has a molecular weight of 271.26 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylic acid is sourced from PubChem (CID 90424262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).