(E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile

C24H28F3N — CID 19613630

IUPAC(E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
SMILESC=C(C1CCC(/C=C/C#N)CC1)C1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H28F3N/c1-17(19-6-4-18(5-7-19)3-2-16-28)20-8-10-21(11-9-20)22-12-14-23(15-13-22)24(25,26)27/h2-3,12-15,18-21H,1,4-11H2/b3-2+
InChIKeyZIOXPZBAFIWZSF-NSCUHMNNSA-N
MW387.49 g/mol
LogP7.42
Rot. Bonds4

About (E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile

(E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile (PubChem CID 19613630) has the molecular formula C24H28F3N and a molecular weight of 387.49 g/mol. Its IUPAC name is (E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
PubChem CID19613630
Molecular FormulaC24H28F3N
Molecular Weight387.49 g/mol
Exact Mass387.22
IUPAC Name(E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
SMILESC=C(C1CCC(/C=C/C#N)CC1)C1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H28F3N/c1-17(19-6-4-18(5-7-19)3-2-16-28)20-8-10-21(11-9-20)22-12-14-23(15-13-22)24(25,26)27/h2-3,12-15,18-21H,1,4-11H2/b3-2+
InChIKeyZIOXPZBAFIWZSF-NSCUHMNNSA-N
XLogP7.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19612950
5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 173304482
(E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19612778
(E)-3-[4-[[4-[4-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
CID 19613483
3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 67589527
4-[4-[1-[4-[(1E,3E)-4-cyanobuta-1,3-dienyl]cyclohexyl]ethenyl]cyclohexyl]benzonitrile
CID 19613827
1-(4-buta-1,3-dienylcyclohexyl)-4-(trifluoromethyl)benzene
CID 173325624
(E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile
CID 19613534
(E)-5-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19613878
7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 173304534
4-[4-[4-[4-(2-cyanoethenyl)cyclohexyl]butyl]cyclohexyl]benzonitrile
CID 54259346
(2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile
CID 19613071

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile (CID 19613630) is (E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile is C=C(C1CCC(/C=C/C#N)CC1)C1CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?
The InChIKey is ZIOXPZBAFIWZSF-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H28F3N/c1-17(19-6-4-18(5-7-19)3-2-16-28)20-8-10-21(11-9-20)22-12-14-23(15-13-22)24(25,26)27/h2-3,12-15,18-21H,1,4-11H2/b3-2+.
What are the key properties of (E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?
(E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 387.49 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19613630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).