7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile

C28H34F3NO — CID 54271030

IUPAC7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESN#CC=CC=CCCC1CCC(C=CC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C28H34F3NO/c29-28(30,31)33-27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-11-23-9-7-22(8-10-23)6-4-2-1-3-5-21-32/h1-3,5,11-12,17-20,22-25H,4,6-10,13-16H2
InChIKeyRKDFOZMRHRAFTM-UHFFFAOYSA-N
MW457.58 g/mol
LogP8.64
Rot. Bonds8

About 7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile

7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 54271030) has the molecular formula C28H34F3NO and a molecular weight of 457.58 g/mol. Its IUPAC name is 7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
PubChem CID54271030
Molecular FormulaC28H34F3NO
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESN#CC=CC=CCCC1CCC(C=CC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C28H34F3NO/c29-28(30,31)33-27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-11-23-9-7-22(8-10-23)6-4-2-1-3-5-21-32/h1-3,5,11-12,17-20,22-25H,4,6-10,13-16H2
InChIKeyRKDFOZMRHRAFTM-UHFFFAOYSA-N
XLogP8.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 173304534
(2E,4E)-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]penta-2,4-dienenitrile
CID 19613071
5-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 173304482
7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 54492159
(2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613894
1-[4-[2-[4-[(E)-6-fluorohex-1-enyl]cyclohexyl]ethyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 19695491
(Z)-2-fluoro-3-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethyl]cyclohexyl]prop-2-enenitrile
CID 67590520
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144
1-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 59734847
2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54267373
(E)-5-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19613878
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of 7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile (CID 54271030) is 7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for 7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for 7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile is N#CC=CC=CCCC1CCC(C=CC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is RKDFOZMRHRAFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3NO/c29-28(30,31)33-27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-11-23-9-7-22(8-10-23)6-4-2-1-3-5-21-32/h1-3,5,11-12,17-20,22-25H,4,6-10,13-16H2.
What are the key properties of 7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile?
7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 457.58 g/mol, XLogP of 8.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 54271030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).