3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile

C12H8F3N — CID 89319358

IUPAC3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile
SMILESC=C(/C=C/c1cccc(C#N)c1)C(F)(F)F
InChIInChI=1S/C12H8F3N/c1-9(12(13,14)15)5-6-10-3-2-4-11(7-10)8-16/h2-7H,1H2/b6-5+
InChIKeyXCAKJHDSNCSVRK-AATRIKPKSA-N
MW223.20 g/mol
LogP3.69
Rot. Bonds2

About 3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile

3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile (PubChem CID 89319358) has the molecular formula C12H8F3N and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile.

Molecular Properties

Compound Name3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile
PubChem CID89319358
Molecular FormulaC12H8F3N
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile
SMILESC=C(/C=C/c1cccc(C#N)c1)C(F)(F)F
InChIInChI=1S/C12H8F3N/c1-9(12(13,14)15)5-6-10-3-2-4-11(7-10)8-16/h2-7H,1H2/b6-5+
InChIKeyXCAKJHDSNCSVRK-AATRIKPKSA-N
XLogP3.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 75459966
2-[(E)-3-(3-cyanophenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 70288990
N-(3-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4987366
3-(2,2-dichloroethenyl)benzonitrile
CID 5324892
(E)-3-(3-cyanophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884334
3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]benzonitrile
CID 52643763
3-but-1-enylbenzonitrile
CID 66844628
3-[(Z)-3-methylbut-1-enyl]benzonitrile
CID 13297012
(2Z)-2-(3-cyanoanilino)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 144916604

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile?
The IUPAC name of 3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile (CID 89319358) is 3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile.
What is the SMILES notation for 3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile?
The canonical SMILES for 3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile is C=C(/C=C/c1cccc(C#N)c1)C(F)(F)F.
What is the InChIKey of 3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile?
The InChIKey is XCAKJHDSNCSVRK-AATRIKPKSA-N. The full InChI is InChI=1S/C12H8F3N/c1-9(12(13,14)15)5-6-10-3-2-4-11(7-10)8-16/h2-7H,1H2/b6-5+.
What are the key properties of 3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile?
3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile has a molecular weight of 223.20 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-3-(trifluoromethyl)buta-1,3-dienyl]benzonitrile is sourced from PubChem (CID 89319358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).