(E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile

C21H26FN — CID 19613534

IUPAC(E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile
SMILESN#C/C=C/C1CCC(C2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C21H26FN/c22-21-13-11-20(12-14-21)19-9-7-18(8-10-19)17-5-3-16(4-6-17)2-1-15-23/h1-2,11-14,16-19H,3-10H2/b2-1+
InChIKeyVYCFJRCUDRPOCF-OWOJBTEDSA-N
MW311.44 g/mol
LogP5.99
Rot. Bonds3

About (E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile

(E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile (PubChem CID 19613534) has the molecular formula C21H26FN and a molecular weight of 311.44 g/mol. Its IUPAC name is (E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile
PubChem CID19613534
Molecular FormulaC21H26FN
Molecular Weight311.44 g/mol
Exact Mass311.20
IUPAC Name(E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile
SMILESN#C/C=C/C1CCC(C2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C21H26FN/c22-21-13-11-20(12-14-21)19-9-7-18(8-10-19)17-5-3-16(4-6-17)2-1-15-23/h1-2,11-14,16-19H,3-10H2/b2-1+
InChIKeyVYCFJRCUDRPOCF-OWOJBTEDSA-N
XLogP5.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.44
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile
CID 19612816
1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-fluorobenzene
CID 19380515
4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19798791
1-fluoro-4-[4-(4-fluorophenyl)cyclohexyl]benzene
CID 122631633
(E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19613630
(E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19612950
4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile
CID 54259346
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
1-fluoro-4-(4-hexa-1,3-dienylcyclohexyl)benzene
CID 54500656
4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile
CID 54122592
4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54204639
[4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate
CID 54198885

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile (CID 19613534) is (E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile is N#C/C=C/C1CCC(C2CCC(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of (E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile?
The InChIKey is VYCFJRCUDRPOCF-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H26FN/c22-21-13-11-20(12-14-21)19-9-7-18(8-10-19)17-5-3-16(4-6-17)2-1-15-23/h1-2,11-14,16-19H,3-10H2/b2-1+.
What are the key properties of (E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile?
(E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 311.44 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19613534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).