(2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile

C17H16F3N — CID 166528334

IUPAC(2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile
SMILESC/C=C(\C=C(C(/C#N)=C/CC)\C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H16F3N/c1-3-8-15(12-21)16(17(18,19)20)11-13(4-2)14-9-6-5-7-10-14/h4-11H,3H2,1-2H3/b13-4+,15-8+,16-11+
InChIKeyXFJLJSQZNJOMAJ-NIABIYRCSA-N
MW291.32 g/mol
LogP5.44
Rot. Bonds4

About (2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile

(2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile (PubChem CID 166528334) has the molecular formula C17H16F3N and a molecular weight of 291.32 g/mol. Its IUPAC name is (2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile.

Molecular Properties

Compound Name(2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile
PubChem CID166528334
Molecular FormulaC17H16F3N
Molecular Weight291.32 g/mol
Exact Mass291.12
IUPAC Name(2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile
SMILESC/C=C(\C=C(C(/C#N)=C/CC)\C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H16F3N/c1-3-8-15(12-21)16(17(18,19)20)11-13(4-2)14-9-6-5-7-10-14/h4-11H,3H2,1-2H3/b13-4+,15-8+,16-11+
InChIKeyXFJLJSQZNJOMAJ-NIABIYRCSA-N
XLogP5.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.32
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

Benzonitrile
CID 7505
Phenylacetonitrile
CID 8794
Benzenepropanenitrile
CID 12581
m-Trifluoromethylphenylacetonitrile
CID 75360
p-Tolunitrile
CID 7724
2-Methylbenzonitrile
CID 10721
Benzeneacetonitrile, 4-fluoro-
CID 68016
(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-
CID 38764
Benzenebutanenitrile
CID 74897
4-Fluorobenzonitrile
CID 14517
2,6-Difluorobenzonitrile
CID 74695
2-Phenylhexanenitrile
CID 97799

Frequently Asked Questions

What is the IUPAC name of (2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile?
The IUPAC name of (2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile (CID 166528334) is (2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile.
What is the SMILES notation for (2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile?
The canonical SMILES for (2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile is C/C=C(\C=C(C(/C#N)=C/CC)\C(F)(F)F)c1ccccc1.
What is the InChIKey of (2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile?
The InChIKey is XFJLJSQZNJOMAJ-NIABIYRCSA-N. The full InChI is InChI=1S/C17H16F3N/c1-3-8-15(12-21)16(17(18,19)20)11-13(4-2)14-9-6-5-7-10-14/h4-11H,3H2,1-2H3/b13-4+,15-8+,16-11+.
What are the key properties of (2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile?
(2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile has a molecular weight of 291.32 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E,5E)-5-phenyl-2-propylidene-3-(trifluoromethyl)hepta-3,5-dienenitrile is sourced from PubChem (CID 166528334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).