4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide

C13H21F2NO3 — CID 104630658

IUPAC4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide
SMILESO=C(NC1(CO)CCOCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C13H21F2NO3/c14-13(15)3-1-10(2-4-13)11(18)16-12(9-17)5-7-19-8-6-12/h10,17H,1-9H2,(H,16,18)
InChIKeyVCMRVVZPLDOULX-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.47
Rot. Bonds3

About 4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide

4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide (PubChem CID 104630658) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is 4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide
PubChem CID104630658
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide
SMILESO=C(NC1(CO)CCOCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C13H21F2NO3/c14-13(15)3-1-10(2-4-13)11(18)16-12(9-17)5-7-19-8-6-12/h10,17H,1-9H2,(H,16,18)
InChIKeyVCMRVVZPLDOULX-UHFFFAOYSA-N
XLogP1.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide (CID 104630658) is 4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide is O=C(NC1(CO)CCOCC1)C1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide?
The InChIKey is VCMRVVZPLDOULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3/c14-13(15)3-1-10(2-4-13)11(18)16-12(9-17)5-7-19-8-6-12/h10,17H,1-9H2,(H,16,18).
What are the key properties of 4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide has a molecular weight of 277.31 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 104630658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).