3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile

C16H10F3N — CID 166439521

IUPAC3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C=C(\c2ccccc2)C(F)(F)F)c1
InChIInChI=1S/C16H10F3N/c17-16(18,19)15(14-7-2-1-3-8-14)10-12-5-4-6-13(9-12)11-20/h1-10H/b15-10+
InChIKeyVKDRPTPGPXVDTP-XNTDXEJSSA-N
MW273.26 g/mol
LogP4.66
Rot. Bonds2

About 3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile

3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile (PubChem CID 166439521) has the molecular formula C16H10F3N and a molecular weight of 273.26 g/mol. Its IUPAC name is 3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile
PubChem CID166439521
Molecular FormulaC16H10F3N
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Name3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C=C(\c2ccccc2)C(F)(F)F)c1
InChIInChI=1S/C16H10F3N/c17-16(18,19)15(14-7-2-1-3-8-14)10-12-5-4-6-13(9-12)11-20/h1-10H/b15-10+
InChIKeyVKDRPTPGPXVDTP-XNTDXEJSSA-N
XLogP4.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile (CID 166439521) is 3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile is N#Cc1cccc(/C=C(\c2ccccc2)C(F)(F)F)c1.
What is the InChIKey of 3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile?
The InChIKey is VKDRPTPGPXVDTP-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H10F3N/c17-16(18,19)15(14-7-2-1-3-8-14)10-12-5-4-6-13(9-12)11-20/h1-10H/b15-10+.
What are the key properties of 3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile?
3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile has a molecular weight of 273.26 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3,3,3-trifluoro-2-phenylprop-1-enyl]benzonitrile is sourced from PubChem (CID 166439521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).