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

C20H21F4NO — CID 54229674

IUPAC2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
SMILESN#CC(F)=CC=CC1CCC(CCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21F4NO/c21-18(14-25)3-1-2-15-4-6-16(7-5-15)8-9-17-10-12-19(13-11-17)26-20(22,23)24/h1-3,10-13,15-16H,4-9H2
InChIKeyQIIUBTWLKBEBNC-UHFFFAOYSA-N
MW367.39 g/mol
LogP6.26
Rot. Bonds6

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

2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile (PubChem CID 54229674) has the molecular formula C20H21F4NO and a molecular weight of 367.39 g/mol. Its IUPAC name is 2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
PubChem CID54229674
Molecular FormulaC20H21F4NO
Molecular Weight367.39 g/mol
Exact Mass367.16
IUPAC Name2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
SMILESN#CC(F)=CC=CC1CCC(CCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21F4NO/c21-18(14-25)3-1-2-15-4-6-16(7-5-15)8-9-17-10-12-19(13-11-17)26-20(22,23)24/h1-3,10-13,15-16H,4-9H2
InChIKeyQIIUBTWLKBEBNC-UHFFFAOYSA-N
XLogP6.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.39
LogP ≤ 56.26
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

2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54036468
(Z)-2-fluoro-3-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethyl]cyclohexyl]prop-2-enenitrile
CID 67590520
1-[2-[4-[4-(3-fluoropropyl)cyclohexyl]cyclohexyl]ethyl]-4-(trifluoromethoxy)benzene
CID 21459477
(Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 67589363
5-[4-[4-(4-ethylphenyl)cyclohexyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile
CID 54232791
2-fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile
CID 54229419
(4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54313281
5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54245341
7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54271030
(Z)-2-fluoro-3-[4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl]prop-2-enenitrile
CID 67589332
5-[4-[1-(4-butylcyclohexyl)ethenyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile
CID 173304309
5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590277

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile?
The IUPAC name of 2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile (CID 54229674) is 2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile.
What is the SMILES notation for 2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile?
The canonical SMILES for 2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile is N#CC(F)=CC=CC1CCC(CCc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile?
The InChIKey is QIIUBTWLKBEBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4NO/c21-18(14-25)3-1-2-15-4-6-16(7-5-15)8-9-17-10-12-19(13-11-17)26-20(22,23)24/h1-3,10-13,15-16H,4-9H2.
What are the key properties of 2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile?
2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile has a molecular weight of 367.39 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]cyclohexyl]penta-2,4-dienenitrile is sourced from PubChem (CID 54229674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).