3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile

C17H22FN — CID 114349722

IUPAC3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(Cc2ccc(F)cc2C)C1
InChIInChI=1S/C17H22FN/c1-3-14-5-4-8-17(10-14,12-19)11-15-6-7-16(18)9-13(15)2/h6-7,9,14H,3-5,8,10-11H2,1-2H3
InChIKeyVBJCJXAXGZYOQN-UHFFFAOYSA-N
MW259.37 g/mol
LogP4.79
Rot. Bonds3

About 3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile

3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile (PubChem CID 114349722) has the molecular formula C17H22FN and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile
PubChem CID114349722
Molecular FormulaC17H22FN
Molecular Weight259.37 g/mol
Exact Mass259.17
IUPAC Name3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(Cc2ccc(F)cc2C)C1
InChIInChI=1S/C17H22FN/c1-3-14-5-4-8-17(10-14,12-19)11-15-6-7-16(18)9-13(15)2/h6-7,9,14H,3-5,8,10-11H2,1-2H3
InChIKeyVBJCJXAXGZYOQN-UHFFFAOYSA-N
XLogP4.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 103051023
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65415116
1-[(2,5-difluorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65392862
3-ethyl-1-[(5-fluoro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65414726
3-ethyl-1-[(4-iodophenyl)methyl]cyclohexane-1-carbonitrile
CID 65491972
1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402670
3-[(4-fluoro-2-methylphenyl)methyl]oxolane-3-carbonitrile
CID 114349714
1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile
CID 65376601
1-[(4-bromothiophen-2-yl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402873
1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65425034
1-[(3-bromo-5-fluorophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 79711393
1-[(2-bromo-4-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65424452

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile (CID 114349722) is 3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile is CCC1CCCC(C#N)(Cc2ccc(F)cc2C)C1.
What is the InChIKey of 3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is VBJCJXAXGZYOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN/c1-3-14-5-4-8-17(10-14,12-19)11-15-6-7-16(18)9-13(15)2/h6-7,9,14H,3-5,8,10-11H2,1-2H3.
What are the key properties of 3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile?
3-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 259.37 g/mol, XLogP of 4.79, 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-fluoro-2-methylphenyl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 114349722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).