1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene

C12H10F3NO — CID 162452514

IUPAC1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1cccc(C(=C)OCC)c1C(F)(F)F
InChIInChI=1S/C12H10F3NO/c1-4-17-8(2)9-6-5-7-10(16-3)11(9)12(13,14)15/h5-7H,2,4H2,1H3
InChIKeyBVCXHSKFUJQMIE-UHFFFAOYSA-N
MW241.21 g/mol
LogP4.26
Rot. Bonds3

About 1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene

1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene (PubChem CID 162452514) has the molecular formula C12H10F3NO and a molecular weight of 241.21 g/mol. Its IUPAC name is 1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene
PubChem CID162452514
Molecular FormulaC12H10F3NO
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC Name1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1cccc(C(=C)OCC)c1C(F)(F)F
InChIInChI=1S/C12H10F3NO/c1-4-17-8(2)9-6-5-7-10(16-3)11(9)12(13,14)15/h5-7H,2,4H2,1H3
InChIKeyBVCXHSKFUJQMIE-UHFFFAOYSA-N
XLogP4.26
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene (CID 162452514) is 1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene is [C-]#[N+]c1cccc(C(=C)OCC)c1C(F)(F)F.
What is the InChIKey of 1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene?
The InChIKey is BVCXHSKFUJQMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO/c1-4-17-8(2)9-6-5-7-10(16-3)11(9)12(13,14)15/h5-7H,2,4H2,1H3.
What are the key properties of 1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene?
1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene has a molecular weight of 241.21 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethenyl)-3-isocyano-2-(trifluoromethyl)benzene is sourced from PubChem (CID 162452514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).