4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile

C22H25FN2 — CID 54128510

IUPAC4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile
SMILESN#CC(F)=CC1CCC(C2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C22H25FN2/c23-22(15-25)13-16-1-5-18(6-2-16)20-9-11-21(12-10-20)19-7-3-17(14-24)4-8-19/h3-4,7-8,13,16,18,20-21H,1-2,5-6,9-12H2
InChIKeyNSQLIHSKMCMOLA-UHFFFAOYSA-N
MW336.45 g/mol
LogP6.02
Rot. Bonds3

About 4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile

4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile (PubChem CID 54128510) has the molecular formula C22H25FN2 and a molecular weight of 336.45 g/mol. Its IUPAC name is 4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile
PubChem CID54128510
Molecular FormulaC22H25FN2
Molecular Weight336.45 g/mol
Exact Mass336.20
IUPAC Name4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile
SMILESN#CC(F)=CC1CCC(C2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C22H25FN2/c23-22(15-25)13-16-1-5-18(6-2-16)20-9-11-21(12-10-20)19-7-3-17(14-24)4-8-19/h3-4,7-8,13,16,18,20-21H,1-2,5-6,9-12H2
InChIKeyNSQLIHSKMCMOLA-UHFFFAOYSA-N
XLogP6.02
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.45
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-fluoro-3-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]prop-2-enenitrile
CID 67589332
4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19798791
3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 54411037
4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54204639
4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile
CID 139870577
4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
CID 22915750
(E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613074
(Z)-2-fluoro-3-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethyl]cyclohexyl]prop-2-enenitrile
CID 67590520
(Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 67589703
4-[4-[[4-(4-cyano-4-fluorobuta-1,3-dienyl)cyclohexyl]methoxy]cyclohexyl]benzonitrile
CID 173304480
5-[4-[4-(4-ethylphenyl)cyclohexyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile
CID 54232791
(E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid
CID 67642810

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile (CID 54128510) is 4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile is N#CC(F)=CC1CCC(C2CCC(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile?
The InChIKey is NSQLIHSKMCMOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2/c23-22(15-25)13-16-1-5-18(6-2-16)20-9-11-21(12-10-20)19-7-3-17(14-24)4-8-19/h3-4,7-8,13,16,18,20-21H,1-2,5-6,9-12H2.
What are the key properties of 4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile?
4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile has a molecular weight of 336.45 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 54128510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).