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

C16H24F3NO — CID 71214407

IUPAC4-[4-(hydroxymethyl)-3-methylcyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESCC1CC(C2CCC(C#N)CC2C(F)(F)F)CCC1CO
InChIInChI=1S/C16H24F3NO/c1-10-6-12(3-4-13(10)9-21)14-5-2-11(8-20)7-15(14)16(17,18)19/h10-15,21H,2-7,9H2,1H3
InChIKeyQVRUVDPGYYLADM-UHFFFAOYSA-N
MW303.37 g/mol
LogP4.15
Rot. Bonds2

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

4-[4-(hydroxymethyl)-3-methylcyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 71214407) has the molecular formula C16H24F3NO and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-3-methylcyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-3-methylcyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carbonitrile
PubChem CID71214407
Molecular FormulaC16H24F3NO
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name4-[4-(hydroxymethyl)-3-methylcyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESCC1CC(C2CCC(C#N)CC2C(F)(F)F)CCC1CO
InChIInChI=1S/C16H24F3NO/c1-10-6-12(3-4-13(10)9-21)14-5-2-11(8-20)7-15(14)16(17,18)19/h10-15,21H,2-7,9H2,1H3
InChIKeyQVRUVDPGYYLADM-UHFFFAOYSA-N
XLogP4.15
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-3-methylcyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-(hydroxymethyl)-3-methylcyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 71214407) is 4-[4-(hydroxymethyl)-3-methylcyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-(hydroxymethyl)-3-methylcyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-(hydroxymethyl)-3-methylcyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carbonitrile is CC1CC(C2CCC(C#N)CC2C(F)(F)F)CCC1CO.
What is the InChIKey of 4-[4-(hydroxymethyl)-3-methylcyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The InChIKey is QVRUVDPGYYLADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO/c1-10-6-12(3-4-13(10)9-21)14-5-2-11(8-20)7-15(14)16(17,18)19/h10-15,21H,2-7,9H2,1H3.
What are the key properties of 4-[4-(hydroxymethyl)-3-methylcyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
4-[4-(hydroxymethyl)-3-methylcyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carbonitrile has a molecular weight of 303.37 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-3-methylcyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 71214407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).