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

C13H15F2NO3 — CID 90424260

IUPAC(4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate
SMILESO=C(OCC1CCC(F)(F)CC1)n1ccccc1=O
InChIInChI=1S/C13H15F2NO3/c14-13(15)6-4-10(5-7-13)9-19-12(18)16-8-2-1-3-11(16)17/h1-3,8,10H,4-7,9H2
InChIKeyVWFWKWBQGDLQPY-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.66
Rot. Bonds2

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

(4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate (PubChem CID 90424260) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate
PubChem CID90424260
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name(4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate
SMILESO=C(OCC1CCC(F)(F)CC1)n1ccccc1=O
InChIInChI=1S/C13H15F2NO3/c14-13(15)6-4-10(5-7-13)9-19-12(18)16-8-2-1-3-11(16)17/h1-3,8,10H,4-7,9H2
InChIKeyVWFWKWBQGDLQPY-UHFFFAOYSA-N
XLogP2.66
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate?
The IUPAC name of (4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate (CID 90424260) is (4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate.
What is the SMILES notation for (4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate?
The canonical SMILES for (4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate is O=C(OCC1CCC(F)(F)CC1)n1ccccc1=O.
What is the InChIKey of (4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate?
The InChIKey is VWFWKWBQGDLQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c14-13(15)6-4-10(5-7-13)9-19-12(18)16-8-2-1-3-11(16)17/h1-3,8,10H,4-7,9H2.
What are the key properties of (4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate?
(4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate has a molecular weight of 271.26 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)methyl 2-oxopyridine-1-carboxylate is sourced from PubChem (CID 90424260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).