(2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile

C18H18F3NO — CID 19613071

IUPAC(2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile
SMILESN#C/C=C/C=C/C1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18F3NO/c19-18(20,21)23-17-11-9-16(10-12-17)15-7-5-14(6-8-15)4-2-1-3-13-22/h1-4,9-12,14-15H,5-8H2/b3-1+,4-2+
InChIKeyXZBIWPAMIMDHEW-ZPUQHVIOSA-N
MW321.34 g/mol
LogP5.49
Rot. Bonds4

About (2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile

(2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile (PubChem CID 19613071) has the molecular formula C18H18F3NO and a molecular weight of 321.34 g/mol. Its IUPAC name is (2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile
PubChem CID19613071
Molecular FormulaC18H18F3NO
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name(2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile
SMILESN#C/C=C/C=C/C1CCC(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H18F3NO/c19-18(20,21)23-17-11-9-16(10-12-17)15-7-5-14(6-8-15)4-2-1-3-13-22/h1-4,9-12,14-15H,5-8H2/b3-1+,4-2+
InChIKeyXZBIWPAMIMDHEW-ZPUQHVIOSA-N
XLogP5.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.34
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 173304482
7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54271030
1-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 59734847
4-[4-[2-[4-(4-cyanobuta-1,3-dienyl)cyclohexyl]ethenyl]cyclohexyl]benzonitrile
CID 54122592
7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 173304534
1-[4-(2-chloroethenyl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 54491632
5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile
CID 54105886
(Z)-2-fluoro-3-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]prop-2-enenitrile
CID 67589332
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864
1-ethyl-4-[4-[(E)-4-[4-(trifluoromethoxy)phenyl]but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657401
(Z)-2-fluoro-3-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethyl]cyclohexyl]prop-2-enenitrile
CID 67590520
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54552630

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile (CID 19613071) is (2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile is N#C/C=C/C=C/C1CCC(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile?
The InChIKey is XZBIWPAMIMDHEW-ZPUQHVIOSA-N. The full InChI is InChI=1S/C18H18F3NO/c19-18(20,21)23-17-11-9-16(10-12-17)15-7-5-14(6-8-15)4-2-1-3-13-22/h1-4,9-12,14-15H,5-8H2/b3-1+,4-2+.
What are the key properties of (2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile?
(2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile has a molecular weight of 321.34 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile is sourced from PubChem (CID 19613071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).