1-isocyano-2-[(E)-2-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene

C18H14F3N — CID 122188169

IUPAC1-isocyano-2-[(E)-2-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene
SMILES[C-]#[N+]c1ccccc1/C=C(\CC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N/c1-3-13(11-15-7-4-5-10-17(15)22-2)14-8-6-9-16(12-14)18(19,20)21/h4-12H,3H2,1H3/b13-11+
InChIKeyKNPLQSHMNADDJH-ACCUITESSA-N
MW301.31 g/mol
LogP6.21
Rot. Bonds3

About 1-isocyano-2-[(E)-2-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene

1-isocyano-2-[(E)-2-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene (PubChem CID 122188169) has the molecular formula C18H14F3N and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-isocyano-2-[(E)-2-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene.

Molecular Properties

Compound Name1-isocyano-2-[(E)-2-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene
PubChem CID122188169
Molecular FormulaC18H14F3N
Molecular Weight301.31 g/mol
Exact Mass301.11
IUPAC Name1-isocyano-2-[(E)-2-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene
SMILES[C-]#[N+]c1ccccc1/C=C(\CC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N/c1-3-13(11-15-7-4-5-10-17(15)22-2)14-8-6-9-16(12-14)18(19,20)21/h4-12H,3H2,1H3/b13-11+
InChIKeyKNPLQSHMNADDJH-ACCUITESSA-N
XLogP6.21
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.31
LogP ≤ 56.21
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-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene?
The IUPAC name of 1-isocyano-2-[(E)-2-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene (CID 122188169) is 1-isocyano-2-[(E)-2-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene.
What is the SMILES notation for 1-isocyano-2-[(E)-2-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene?
The canonical SMILES for 1-isocyano-2-[(E)-2-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene is [C-]#[N+]c1ccccc1/C=C(\CC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-isocyano-2-[(E)-2-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene?
The InChIKey is KNPLQSHMNADDJH-ACCUITESSA-N. The full InChI is InChI=1S/C18H14F3N/c1-3-13(11-15-7-4-5-10-17(15)22-2)14-8-6-9-16(12-14)18(19,20)21/h4-12H,3H2,1H3/b13-11+.
What are the key properties of 1-isocyano-2-[(E)-2-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene?
1-isocyano-2-[(E)-2-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene has a molecular weight of 301.31 g/mol, XLogP of 6.21, 3 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-[3-(trifluoromethyl)phenyl]but-1-enyl]benzene is sourced from PubChem (CID 122188169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).