1-cyanoethenyl 2-(trifluoromethyl)benzoate

C11H6F3NO2 — CID 154449158

IUPAC1-cyanoethenyl 2-(trifluoromethyl)benzoate
SMILESC=C(C#N)OC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H6F3NO2/c1-7(6-15)17-10(16)8-4-2-3-5-9(8)11(12,13)14/h2-5H,1H2
InChIKeyJRYVRCDKBHZWQD-UHFFFAOYSA-N
MW241.17 g/mol
LogP2.90
Rot. Bonds2

About 1-cyanoethenyl 2-(trifluoromethyl)benzoate

1-cyanoethenyl 2-(trifluoromethyl)benzoate (PubChem CID 154449158) has the molecular formula C11H6F3NO2 and a molecular weight of 241.17 g/mol. Its IUPAC name is 1-cyanoethenyl 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name1-cyanoethenyl 2-(trifluoromethyl)benzoate
PubChem CID154449158
Molecular FormulaC11H6F3NO2
Molecular Weight241.17 g/mol
Exact Mass241.04
IUPAC Name1-cyanoethenyl 2-(trifluoromethyl)benzoate
SMILESC=C(C#N)OC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H6F3NO2/c1-7(6-15)17-10(16)8-4-2-3-5-9(8)11(12,13)14/h2-5H,1H2
InChIKeyJRYVRCDKBHZWQD-UHFFFAOYSA-N
XLogP2.90
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyanoethenyl 2-(trifluoromethyl)benzoate?
The IUPAC name of 1-cyanoethenyl 2-(trifluoromethyl)benzoate (CID 154449158) is 1-cyanoethenyl 2-(trifluoromethyl)benzoate.
What is the SMILES notation for 1-cyanoethenyl 2-(trifluoromethyl)benzoate?
The canonical SMILES for 1-cyanoethenyl 2-(trifluoromethyl)benzoate is C=C(C#N)OC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-cyanoethenyl 2-(trifluoromethyl)benzoate?
The InChIKey is JRYVRCDKBHZWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2/c1-7(6-15)17-10(16)8-4-2-3-5-9(8)11(12,13)14/h2-5H,1H2.
What are the key properties of 1-cyanoethenyl 2-(trifluoromethyl)benzoate?
1-cyanoethenyl 2-(trifluoromethyl)benzoate has a molecular weight of 241.17 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethenyl 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 154449158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).