1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile

C16H20FNO — CID 79130608

IUPAC1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C(C)(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FNO/c1-12-7-9-16(11-18,10-8-12)15(2,19)13-3-5-14(17)6-4-13/h3-6,12,19H,7-10H2,1-2H3
InChIKeyLBMNNFBPXQALCP-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.75
Rot. Bonds2

About 1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile

1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile (PubChem CID 79130608) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile
PubChem CID79130608
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C(C)(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FNO/c1-12-7-9-16(11-18,10-8-12)15(2,19)13-3-5-14(17)6-4-13/h3-6,12,19H,7-10H2,1-2H3
InChIKeyLBMNNFBPXQALCP-UHFFFAOYSA-N
XLogP3.75
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile (CID 79130608) is 1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)(C(C)(O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile?
The InChIKey is LBMNNFBPXQALCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO/c1-12-7-9-16(11-18,10-8-12)15(2,19)13-3-5-14(17)6-4-13/h3-6,12,19H,7-10H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile?
1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile has a molecular weight of 261.34 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79130608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).