3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile

C15H24FNO — CID 71214390

IUPAC3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile
SMILESCC1CC(C2CCC(C#N)CC2F)CCC1CO
InChIInChI=1S/C15H24FNO/c1-10-6-12(3-4-13(10)9-18)14-5-2-11(8-17)7-15(14)16/h10-15,18H,2-7,9H2,1H3
InChIKeyGUZPKCKSOAXSQW-UHFFFAOYSA-N
MW253.36 g/mol
LogP3.31
Rot. Bonds2

About 3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile

3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 71214390) has the molecular formula C15H24FNO and a molecular weight of 253.36 g/mol. Its IUPAC name is 3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile
PubChem CID71214390
Molecular FormulaC15H24FNO
Molecular Weight253.36 g/mol
Exact Mass253.18
IUPAC Name3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile
SMILESCC1CC(C2CCC(C#N)CC2F)CCC1CO
InChIInChI=1S/C15H24FNO/c1-10-6-12(3-4-13(10)9-18)14-5-2-11(8-17)7-15(14)16/h10-15,18H,2-7,9H2,1H3
InChIKeyGUZPKCKSOAXSQW-UHFFFAOYSA-N
XLogP3.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile (CID 71214390) is 3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile is CC1CC(C2CCC(C#N)CC2F)CCC1CO.
What is the InChIKey of 3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is GUZPKCKSOAXSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FNO/c1-10-6-12(3-4-13(10)9-18)14-5-2-11(8-17)7-15(14)16/h10-15,18H,2-7,9H2,1H3.
What are the key properties of 3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile?
3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 253.36 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(hydroxymethyl)-3-methylcyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 71214390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).