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

C21H24F3NO — CID 57319280

IUPAC7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
SMILESN#CC=CC=CCCC1CCC(OCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H24F3NO/c22-21(23,24)19-11-7-18(8-12-19)16-26-20-13-9-17(10-14-20)6-4-2-1-3-5-15-25/h1-3,5,7-8,11-12,17,20H,4,6,9-10,13-14,16H2
InChIKeyBYASVVVNBSTYOH-UHFFFAOYSA-N
MW363.42 g/mol
LogP6.20
Rot. Bonds7

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

7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 57319280) has the molecular formula C21H24F3NO and a molecular weight of 363.42 g/mol. Its IUPAC name is 7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
PubChem CID57319280
Molecular FormulaC21H24F3NO
Molecular Weight363.42 g/mol
Exact Mass363.18
IUPAC Name7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
SMILESN#CC=CC=CCCC1CCC(OCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H24F3NO/c22-21(23,24)19-11-7-18(8-12-19)16-26-20-13-9-17(10-14-20)6-4-2-1-3-5-15-25/h1-3,5,7-8,11-12,17,20H,4,6,9-10,13-14,16H2
InChIKeyBYASVVVNBSTYOH-UHFFFAOYSA-N
XLogP6.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 56.20
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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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of 7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile (CID 57319280) is 7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for 7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for 7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile is N#CC=CC=CCCC1CCC(OCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is BYASVVVNBSTYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO/c22-21(23,24)19-11-7-18(8-12-19)16-26-20-13-9-17(10-14-20)6-4-2-1-3-5-15-25/h1-3,5,7-8,11-12,17,20H,4,6,9-10,13-14,16H2.
What are the key properties of 7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile?
7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 363.42 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 57319280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).