2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile

C16H10F3N — CID 129304020

IUPAC2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3N/c17-16(18,19)15-7-3-4-12(10-15)8-9-13-5-1-2-6-14(13)11-20/h1-10H/b9-8+
InChIKeyCNHWBMXBLGGSBZ-CMDGGOBGSA-N
MW273.26 g/mol
LogP4.75
Rot. Bonds2

About 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile

2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile (PubChem CID 129304020) has the molecular formula C16H10F3N and a molecular weight of 273.26 g/mol. Its IUPAC name is 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile
PubChem CID129304020
Molecular FormulaC16H10F3N
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Name2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3N/c17-16(18,19)15-7-3-4-12(10-15)8-9-13-5-1-2-6-14(13)11-20/h1-10H/b9-8+
InChIKeyCNHWBMXBLGGSBZ-CMDGGOBGSA-N
XLogP4.75
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 ≤ 54.75
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 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile?
The IUPAC name of 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile (CID 129304020) is 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile is N#Cc1ccccc1/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile?
The InChIKey is CNHWBMXBLGGSBZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H10F3N/c17-16(18,19)15-7-3-4-12(10-15)8-9-13-5-1-2-6-14(13)11-20/h1-10H/b9-8+.
What are the key properties of 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile?
2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile has a molecular weight of 273.26 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 129304020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).