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

C21H24F3NO2 — CID 54492159

IUPAC7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
SMILESN#CC=CC=CCCC1CCC(OCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H24F3NO2/c22-21(23,24)27-20-13-9-18(10-14-20)16-26-19-11-7-17(8-12-19)6-4-2-1-3-5-15-25/h1-3,5,9-10,13-14,17,19H,4,6-8,11-12,16H2
InChIKeyXWMNHVYGUQHVKP-UHFFFAOYSA-N
MW379.42 g/mol
LogP6.08
Rot. Bonds8

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

7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 54492159) has the molecular formula C21H24F3NO2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
PubChem CID54492159
Molecular FormulaC21H24F3NO2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
SMILESN#CC=CC=CCCC1CCC(OCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H24F3NO2/c22-21(23,24)27-20-13-9-18(10-14-20)16-26-19-11-7-17(8-12-19)6-4-2-1-3-5-15-25/h1-3,5,9-10,13-14,17,19H,4,6-8,11-12,16H2
InChIKeyXWMNHVYGUQHVKP-UHFFFAOYSA-N
XLogP6.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 57319280
(Z)-2-fluoro-5-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 67589363
7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54271030
7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 173304534
(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19613905
(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19612894
7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54483351
5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile
CID 56627834
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603
[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
CID 173304513
2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54036468
2-fluoro-5-[4-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54267373

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of 7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile (CID 54492159) is 7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for 7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for 7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile is N#CC=CC=CCCC1CCC(OCc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is XWMNHVYGUQHVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO2/c22-21(23,24)27-20-13-9-18(10-14-20)16-26-19-11-7-17(8-12-19)6-4-2-1-3-5-15-25/h1-3,5,9-10,13-14,17,19H,4,6-8,11-12,16H2.
What are the key properties of 7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile?
7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 379.42 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 54492159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).