2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile

C20H26FN — CID 21292386

IUPAC2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile
SMILESC=CCCCCCC1CCC(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C20H26FN/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-13-19(15-22)20(21)14-18/h2,12-14,16-17H,1,3-11H2
InChIKeyAIDKJWKVCBXAGT-UHFFFAOYSA-N
MW299.43 g/mol
LogP6.11
Rot. Bonds7

About 2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile

2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile (PubChem CID 21292386) has the molecular formula C20H26FN and a molecular weight of 299.43 g/mol. Its IUPAC name is 2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile
PubChem CID21292386
Molecular FormulaC20H26FN
Molecular Weight299.43 g/mol
Exact Mass299.20
IUPAC Name2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile
SMILESC=CCCCCCC1CCC(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C20H26FN/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-13-19(15-22)20(21)14-18/h2,12-14,16-17H,1,3-11H2
InChIKeyAIDKJWKVCBXAGT-UHFFFAOYSA-N
XLogP6.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.43
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile
CID 67748222
2-fluoro-4-[4-[4-(5-fluoropent-4-enyl)cyclohexyl]phenyl]benzonitrile
CID 54368056
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
2-fluoro-4-[4-[2-[4-[(E)-3-fluoroprop-2-enyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 67859298
2-fluoro-4-(9-heptyl-6-silaspiro[5.5]undecan-3-yl)benzonitrile
CID 139675581
4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile
CID 58839635
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
4-[(2R,4aR,6R,8aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809571
4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139851298
2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile
CID 139629319
2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
CID 19386551
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile
CID 18657439

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile?
The IUPAC name of 2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile (CID 21292386) is 2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile is C=CCCCCCC1CCC(c2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile?
The InChIKey is AIDKJWKVCBXAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-13-19(15-22)20(21)14-18/h2,12-14,16-17H,1,3-11H2.
What are the key properties of 2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile?
2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile has a molecular weight of 299.43 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile is sourced from PubChem (CID 21292386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).