(E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile

C23H27F2N — CID 19612950

IUPAC(E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
SMILESC=C(C1CCC(/C=C/C#N)CC1)C1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H27F2N/c1-16(18-6-4-17(5-7-18)3-2-14-26)19-8-10-20(11-9-19)21-12-13-22(24)23(25)15-21/h2-3,12-13,15,17-20H,1,4-11H2/b3-2+
InChIKeyISAVQOUXGISPTK-NSCUHMNNSA-N
MW355.47 g/mol
LogP6.68
Rot. Bonds4

About (E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile

(E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile (PubChem CID 19612950) has the molecular formula C23H27F2N and a molecular weight of 355.47 g/mol. Its IUPAC name is (E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
PubChem CID19612950
Molecular FormulaC23H27F2N
Molecular Weight355.47 g/mol
Exact Mass355.21
IUPAC Name(E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
SMILESC=C(C1CCC(/C=C/C#N)CC1)C1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H27F2N/c1-16(18-6-4-17(5-7-18)3-2-14-26)19-8-10-20(11-9-19)21-12-13-22(24)23(25)15-21/h2-3,12-13,15,17-20H,1,4-11H2/b3-2+
InChIKeyISAVQOUXGISPTK-NSCUHMNNSA-N
XLogP6.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.47
LogP ≤ 56.68
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

[4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate
CID 54198885
(E)-3-[4-[1-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19613630
3-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 54137400
(E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19612778
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
(E)-3-[4-[4-(4-fluorophenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile
CID 19613534
5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 173304482
4-cyclopropyl-1,2-difluorobenzene;formic acid
CID 144529056
4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]-1,2-difluorobenzene
CID 19695568
(Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 67589703
[4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394018

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile (CID 19612950) is (E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile is C=C(C1CCC(/C=C/C#N)CC1)C1CCC(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?
The InChIKey is ISAVQOUXGISPTK-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H27F2N/c1-16(18-6-4-17(5-7-18)3-2-14-26)19-8-10-20(11-9-19)21-12-13-22(24)23(25)15-21/h2-3,12-13,15,17-20H,1,4-11H2/b3-2+.
What are the key properties of (E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile?
(E)-3-[4-[1-[4-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 355.47 g/mol, XLogP of 6.68, 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-(3,4-difluorophenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19612950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).