methyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate

C13H15F2NO3 — CID 171835907

IUPACmethyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(C2CCC(F)(F)CC2)c1
InChIInChI=1S/C13H15F2NO3/c1-19-12(18)9-2-3-11(17)16(8-9)10-4-6-13(14,15)7-5-10/h2-3,8,10H,4-7H2,1H3
InChIKeyRFVQPCSFBRRENR-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.39
Rot. Bonds2

About methyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate

methyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate (PubChem CID 171835907) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is methyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate
PubChem CID171835907
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Namemethyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(C2CCC(F)(F)CC2)c1
InChIInChI=1S/C13H15F2NO3/c1-19-12(18)9-2-3-11(17)16(8-9)10-4-6-13(14,15)7-5-10/h2-3,8,10H,4-7H2,1H3
InChIKeyRFVQPCSFBRRENR-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate (CID 171835907) is methyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate is COC(=O)c1ccc(=O)n(C2CCC(F)(F)CC2)c1.
What is the InChIKey of methyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate?
The InChIKey is RFVQPCSFBRRENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-19-12(18)9-2-3-11(17)16(8-9)10-4-6-13(14,15)7-5-10/h2-3,8,10H,4-7H2,1H3.
What are the key properties of methyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate?
methyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate has a molecular weight of 271.26 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,4-difluorocyclohexyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 171835907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).