3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile

C16H20IN — CID 65491972

IUPAC3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(Cc2ccc(I)cc2)C1
InChIInChI=1S/C16H20IN/c1-2-13-4-3-9-16(10-13,12-18)11-14-5-7-15(17)8-6-14/h5-8,13H,2-4,9-11H2,1H3
InChIKeyVIYCBTTWYXSDDG-UHFFFAOYSA-N
MW353.25 g/mol
LogP4.94
Rot. Bonds3

About 3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile

3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile (PubChem CID 65491972) has the molecular formula C16H20IN and a molecular weight of 353.25 g/mol. Its IUPAC name is 3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile
PubChem CID65491972
Molecular FormulaC16H20IN
Molecular Weight353.25 g/mol
Exact Mass353.06
IUPAC Name3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(Cc2ccc(I)cc2)C1
InChIInChI=1S/C16H20IN/c1-2-13-4-3-9-16(10-13,12-18)11-14-5-7-15(17)8-6-14/h5-8,13H,2-4,9-11H2,1H3
InChIKeyVIYCBTTWYXSDDG-UHFFFAOYSA-N
XLogP4.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-iodophenyl)methyl]cyclopentane-1-carbonitrile
CID 65490985
1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile
CID 65491776
1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 103051023
3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 114349722
1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402873
3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19800769
3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile
CID 107057341
1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402670
1-[2-(4-bromophenoxy)ethyl]-3-ethylcyclohexane-1-carbonitrile
CID 65403270
1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65378669
3-ethyl-1-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carbonitrile
CID 103017320
1-[(3-bromo-5-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 79711393

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile (CID 65491972) is 3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile is CCC1CCCC(C#N)(Cc2ccc(I)cc2)C1.
What is the InChIKey of 3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is VIYCBTTWYXSDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN/c1-2-13-4-3-9-16(10-13,12-18)11-14-5-7-15(17)8-6-14/h5-8,13H,2-4,9-11H2,1H3.
What are the key properties of 3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile?
3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 353.25 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 65491972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).