2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile

C18H22FN — CID 70178855

IUPAC2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile
SMILESC=CCC1CCC(CCc2cccc(C#N)c2F)CC1
InChIInChI=1S/C18H22FN/c1-2-4-14-7-9-15(10-8-14)11-12-16-5-3-6-17(13-20)18(16)19/h2-3,5-6,14-15H,1,4,7-12H2
InChIKeyQEUXJBIQFGXLAE-UHFFFAOYSA-N
MW271.38 g/mol
LogP5.01
Rot. Bonds5

About 2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile

2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile (PubChem CID 70178855) has the molecular formula C18H22FN and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile
PubChem CID70178855
Molecular FormulaC18H22FN
Molecular Weight271.38 g/mol
Exact Mass271.17
IUPAC Name2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile
SMILESC=CCC1CCC(CCc2cccc(C#N)c2F)CC1
InChIInChI=1S/C18H22FN/c1-2-4-14-7-9-15(10-8-14)11-12-16-5-3-6-17(13-20)18(16)19/h2-3,5-6,14-15H,1,4,7-12H2
InChIKeyQEUXJBIQFGXLAE-UHFFFAOYSA-N
XLogP5.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.38
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
1-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzene
CID 70178862
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 139901549
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440
3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile
CID 106201634
4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874581
2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile
CID 67748222
3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
CID 103912415
2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 107114585
3-(4-prop-2-enylcyclohexyl)-6-propylbenzene-1,2-dicarbonitrile
CID 70466493
4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile
CID 70523422

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile (CID 70178855) is 2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile is C=CCC1CCC(CCc2cccc(C#N)c2F)CC1.
What is the InChIKey of 2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile?
The InChIKey is QEUXJBIQFGXLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN/c1-2-4-14-7-9-15(10-8-14)11-12-16-5-3-6-17(13-20)18(16)19/h2-3,5-6,14-15H,1,4,7-12H2.
What are the key properties of 2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile?
2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile has a molecular weight of 271.38 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile is sourced from PubChem (CID 70178855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).