(4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile

C13H10F3NO — CID 134849106

IUPAC(4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile
SMILESCO/C(=C\C(=CC#N)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H10F3NO/c1-18-12(10-5-3-2-4-6-10)9-11(7-8-17)13(14,15)16/h2-7,9H,1H3/b11-7?,12-9-
InChIKeyRKWUDBYCFLMXFC-XOADAZCVSA-N
MW253.22 g/mol
LogP3.69
Rot. Bonds3

About (4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile

(4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile (PubChem CID 134849106) has the molecular formula C13H10F3NO and a molecular weight of 253.22 g/mol. Its IUPAC name is (4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile
PubChem CID134849106
Molecular FormulaC13H10F3NO
Molecular Weight253.22 g/mol
Exact Mass253.07
IUPAC Name(4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile
SMILESCO/C(=C\C(=CC#N)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H10F3NO/c1-18-12(10-5-3-2-4-6-10)9-11(7-8-17)13(14,15)16/h2-7,9H,1H3/b11-7?,12-9-
InChIKeyRKWUDBYCFLMXFC-XOADAZCVSA-N
XLogP3.69
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile
CID 174367597
(Z)-4-methoxy-4-phenylbut-3-enenitrile
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3-ethoxy-3-phenylprop-2-enenitrile
CID 86091715
1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one
CID 72743571
(E)-3-phenoxy-3-phenylprop-2-enenitrile
CID 66560639
(E)-4-methoxy-3-phenylbut-2-enenitrile
CID 103465888
benzene;3,3-diphenylprop-2-enenitrile
CID 174934225
1-methoxybut-1-enylbenzene
CID 69305429
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
[(Z)-3-methoxy-3-phenylprop-2-enyl]-trimethylsilane
CID 134979100
1-(1-methoxyprop-1-enyl)-3-(trifluoromethoxy)benzene
CID 67275117
(E)-3-phenyl-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 59499325

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile?
The IUPAC name of (4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile (CID 134849106) is (4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile.
What is the SMILES notation for (4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile?
The canonical SMILES for (4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile is CO/C(=C\C(=CC#N)C(F)(F)F)c1ccccc1.
What is the InChIKey of (4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile?
The InChIKey is RKWUDBYCFLMXFC-XOADAZCVSA-N. The full InChI is InChI=1S/C13H10F3NO/c1-18-12(10-5-3-2-4-6-10)9-11(7-8-17)13(14,15)16/h2-7,9H,1H3/b11-7?,12-9-.
What are the key properties of (4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile?
(4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile has a molecular weight of 253.22 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile is sourced from PubChem (CID 134849106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).