1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene

C16H10F3N — CID 122188176

IUPAC1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
SMILES[C-]#[N+]c1ccccc1/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F3N/c1-20-15-5-3-2-4-13(15)9-6-12-7-10-14(11-8-12)16(17,18)19/h2-11H/b9-6+
InChIKeyUCLOIJPHLPHISC-RMKNXTFCSA-N
MW273.26 g/mol
LogP5.43
Rot. Bonds2

About 1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene

1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene (PubChem CID 122188176) has the molecular formula C16H10F3N and a molecular weight of 273.26 g/mol. Its IUPAC name is 1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
PubChem CID122188176
Molecular FormulaC16H10F3N
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Name1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
SMILES[C-]#[N+]c1ccccc1/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F3N/c1-20-15-5-3-2-4-13(15)9-6-12-7-10-14(11-8-12)16(17,18)19/h2-11H/b9-6+
InChIKeyUCLOIJPHLPHISC-RMKNXTFCSA-N
XLogP5.43
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.26
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene?
The IUPAC name of 1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene (CID 122188176) is 1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene.
What is the SMILES notation for 1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene?
The canonical SMILES for 1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene is [C-]#[N+]c1ccccc1/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene?
The InChIKey is UCLOIJPHLPHISC-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H10F3N/c1-20-15-5-3-2-4-13(15)9-6-12-7-10-14(11-8-12)16(17,18)19/h2-11H/b9-6+.
What are the key properties of 1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene?
1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene has a molecular weight of 273.26 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene is sourced from PubChem (CID 122188176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).