(4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one

C17H31F2NO3 — CID 164604891

IUPAC(4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(CO)CC1.OCC1CCC(F)(F)CC1
InChIInChI=1S/C10H19NO2.C7H12F2O/c1-2-3-10(13)11-6-4-9(8-12)5-7-11;8-7(9)3-1-6(5-10)2-4-7/h9,12H,2-8H2,1H3;6,10H,1-5H2
InChIKeyNLHQMPCVNKZFKY-UHFFFAOYSA-N
MW335.44 g/mol
LogP2.82
Rot. Bonds4

About (4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one

(4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one (PubChem CID 164604891) has the molecular formula C17H31F2NO3 and a molecular weight of 335.44 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one
PubChem CID164604891
Molecular FormulaC17H31F2NO3
Molecular Weight335.44 g/mol
Exact Mass335.23
IUPAC Name(4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(CO)CC1.OCC1CCC(F)(F)CC1
InChIInChI=1S/C10H19NO2.C7H12F2O/c1-2-3-10(13)11-6-4-9(8-12)5-7-11;8-7(9)3-1-6(5-10)2-4-7/h9,12H,2-8H2,1H3;6,10H,1-5H2
InChIKeyNLHQMPCVNKZFKY-UHFFFAOYSA-N
XLogP2.82
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one 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-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of (4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one (CID 164604891) is (4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(CO)CC1.OCC1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The InChIKey is NLHQMPCVNKZFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C7H12F2O/c1-2-3-10(13)11-6-4-9(8-12)5-7-11;8-7(9)3-1-6(5-10)2-4-7/h9,12H,2-8H2,1H3;6,10H,1-5H2.
What are the key properties of (4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one?
(4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one has a molecular weight of 335.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)methanol;1-[4-(hydroxymethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 164604891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).