4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylate

C13H14F2NO3- — CID 131746538

IUPAC4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylate
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)/p-1
InChIKeyQAPHMDSTKSCSHK-UHFFFAOYSA-M
MW270.25 g/mol
LogP1.64
Rot. Bonds1

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

4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylate (PubChem CID 131746538) has the molecular formula C13H14F2NO3- and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylate.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylate
PubChem CID131746538
Molecular FormulaC13H14F2NO3-
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylate
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)/p-1
InChIKeyQAPHMDSTKSCSHK-UHFFFAOYSA-M
XLogP1.64
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylate?
The IUPAC name of 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylate (CID 131746538) is 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylate.
What is the SMILES notation for 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylate?
The canonical SMILES for 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylate 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-carboxylate?
The InChIKey is QAPHMDSTKSCSHK-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylate?
4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylate has a molecular weight of 270.25 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexyl)-3-methyl-2-oxopyridine-1-carboxylate is sourced from PubChem (CID 131746538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).