1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile

C16H20ClN — CID 65392356

IUPAC1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H20ClN/c1-15(2)6-8-16(12-18,9-7-15)11-13-4-3-5-14(17)10-13/h3-5,10H,6-9,11H2,1-2H3
InChIKeyHXNMYEJHDBKLNI-UHFFFAOYSA-N
MW261.80 g/mol
LogP4.99
Rot. Bonds2

About 1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile

1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 65392356) has the molecular formula C16H20ClN and a molecular weight of 261.80 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID65392356
Molecular FormulaC16H20ClN
Molecular Weight261.80 g/mol
Exact Mass261.13
IUPAC Name1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H20ClN/c1-15(2)6-8-16(12-18,9-7-15)11-13-4-3-5-14(17)10-13/h3-5,10H,6-9,11H2,1-2H3
InChIKeyHXNMYEJHDBKLNI-UHFFFAOYSA-N
XLogP4.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.80
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-chlorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 65376639
[1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 65391761
1-[(3-fluorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379302
3-[(3-chlorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 116538936
1-[(3-chlorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-ol
CID 112682618
2-(3-chlorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanol
CID 116755700
1-[(3-fluorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 65401046
4,4-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65390567
1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65378878
1-[(3-chlorophenyl)methyl]cyclopentan-1-ol
CID 60798466
2-[(3-chlorophenyl)methyl]-2-methylpyrrolidine;hydrochloride
CID 122156828
1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 65390367

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (CID 65392356) is 1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is CC1(C)CCC(C#N)(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is HXNMYEJHDBKLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN/c1-15(2)6-8-16(12-18,9-7-15)11-13-4-3-5-14(17)10-13/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 261.80 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65392356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).