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

C16H21F2NO3 — CID 90424557

IUPAC4-(4,4-difluorocyclohexyl)butyl 2-oxopyridine-1-carboxylate
SMILESO=C(OCCCCC1CCC(F)(F)CC1)n1ccccc1=O
InChIInChI=1S/C16H21F2NO3/c17-16(18)9-7-13(8-10-16)5-2-4-12-22-15(21)19-11-3-1-6-14(19)20/h1,3,6,11,13H,2,4-5,7-10,12H2
InChIKeyREXLPCUSTJZUPL-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.83
Rot. Bonds5

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

4-(4,4-difluorocyclohexyl)butyl 2-oxopyridine-1-carboxylate (PubChem CID 90424557) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)butyl 2-oxopyridine-1-carboxylate.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexyl)butyl 2-oxopyridine-1-carboxylate
PubChem CID90424557
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name4-(4,4-difluorocyclohexyl)butyl 2-oxopyridine-1-carboxylate
SMILESO=C(OCCCCC1CCC(F)(F)CC1)n1ccccc1=O
InChIInChI=1S/C16H21F2NO3/c17-16(18)9-7-13(8-10-16)5-2-4-12-22-15(21)19-11-3-1-6-14(19)20/h1,3,6,11,13H,2,4-5,7-10,12H2
InChIKeyREXLPCUSTJZUPL-UHFFFAOYSA-N
XLogP3.83
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorocyclohexyl)butyl 2-oxopyridine-1-carboxylate?
The IUPAC name of 4-(4,4-difluorocyclohexyl)butyl 2-oxopyridine-1-carboxylate (CID 90424557) is 4-(4,4-difluorocyclohexyl)butyl 2-oxopyridine-1-carboxylate.
What is the SMILES notation for 4-(4,4-difluorocyclohexyl)butyl 2-oxopyridine-1-carboxylate?
The canonical SMILES for 4-(4,4-difluorocyclohexyl)butyl 2-oxopyridine-1-carboxylate is O=C(OCCCCC1CCC(F)(F)CC1)n1ccccc1=O.
What is the InChIKey of 4-(4,4-difluorocyclohexyl)butyl 2-oxopyridine-1-carboxylate?
The InChIKey is REXLPCUSTJZUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c17-16(18)9-7-13(8-10-16)5-2-4-12-22-15(21)19-11-3-1-6-14(19)20/h1,3,6,11,13H,2,4-5,7-10,12H2.
What are the key properties of 4-(4,4-difluorocyclohexyl)butyl 2-oxopyridine-1-carboxylate?
4-(4,4-difluorocyclohexyl)butyl 2-oxopyridine-1-carboxylate has a molecular weight of 313.34 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexyl)butyl 2-oxopyridine-1-carboxylate is sourced from PubChem (CID 90424557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).