5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile

C19H20F3NO — CID 54489447

IUPAC5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile
SMILESCOC1(C=CC=CC#N)CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H20F3NO/c1-24-18(11-3-2-4-14-23)12-9-16(10-13-18)15-5-7-17(8-6-15)19(20,21)22/h2-8,11,16H,9-10,12-13H2,1H3
InChIKeyXURRIYSBYMWUCX-UHFFFAOYSA-N
MW335.37 g/mol
LogP5.38
Rot. Bonds4

About 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile

5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile (PubChem CID 54489447) has the molecular formula C19H20F3NO and a molecular weight of 335.37 g/mol. Its IUPAC name is 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile
PubChem CID54489447
Molecular FormulaC19H20F3NO
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile
SMILESCOC1(C=CC=CC#N)CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H20F3NO/c1-24-18(11-3-2-4-14-23)12-9-16(10-13-18)15-5-7-17(8-6-15)19(20,21)22/h2-8,11,16H,9-10,12-13H2,1H3
InChIKeyXURRIYSBYMWUCX-UHFFFAOYSA-N
XLogP5.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.37
LogP ≤ 55.38
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 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile?
The IUPAC name of 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile (CID 54489447) is 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile.
What is the SMILES notation for 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile?
The canonical SMILES for 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile is COC1(C=CC=CC#N)CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile?
The InChIKey is XURRIYSBYMWUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO/c1-24-18(11-3-2-4-14-23)12-9-16(10-13-18)15-5-7-17(8-6-15)19(20,21)22/h2-8,11,16H,9-10,12-13H2,1H3.
What are the key properties of 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile?
5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile has a molecular weight of 335.37 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile is sourced from PubChem (CID 54489447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).