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

C30H39F4NO — CID 54036468

IUPAC2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESN#CC(F)=CC=CCCC1CCC(C2CCC(CCCCc3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C30H39F4NO/c31-28(22-35)9-3-1-2-6-23-10-16-26(17-11-23)27-18-12-24(13-19-27)7-4-5-8-25-14-20-29(21-15-25)36-30(32,33)34/h1,3,9,14-15,20-21,23-24,26-27H,2,4-8,10-13,16-19H2
InChIKeyLJHRTIVFAFLRHZ-UHFFFAOYSA-N
MW505.64 g/mol
LogP9.62
Rot. Bonds11

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

2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 54036468) has the molecular formula C30H39F4NO and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
PubChem CID54036468
Molecular FormulaC30H39F4NO
Molecular Weight505.64 g/mol
Exact Mass505.30
IUPAC Name2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESN#CC(F)=CC=CCCC1CCC(C2CCC(CCCCc3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C30H39F4NO/c31-28(22-35)9-3-1-2-6-23-10-16-26(17-11-23)27-18-12-24(13-19-27)7-4-5-8-25-14-20-29(21-15-25)36-30(32,33)34/h1,3,9,14-15,20-21,23-24,26-27H,2,4-8,10-13,16-19H2
InChIKeyLJHRTIVFAFLRHZ-UHFFFAOYSA-N
XLogP9.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54229674
(Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 67590708
(4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54313281
1-[2-[4-[4-(3-fluoropropyl)cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethoxy)benzene
CID 21459477
(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613155
(Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 67589363
[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate
CID 54542637
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19612690
7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 54492159
[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate
CID 54505657
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54448925
(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613586

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of 2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile (CID 54036468) is 2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for 2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for 2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile is N#CC(F)=CC=CCCC1CCC(C2CCC(CCCCc3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is LJHRTIVFAFLRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F4NO/c31-28(22-35)9-3-1-2-6-23-10-16-26(17-11-23)27-18-12-24(13-19-27)7-4-5-8-25-14-20-29(21-15-25)36-30(32,33)34/h1,3,9,14-15,20-21,23-24,26-27H,2,4-8,10-13,16-19H2.
What are the key properties of 2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile?
2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 505.64 g/mol, XLogP of 9.62, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 54036468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).