[1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate

C11H10F3NO2 — CID 174739081

IUPAC[1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate
SMILESCC(=O)OC(N=Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c1-8(16)17-10(11(12,13)14)15-7-9-5-3-2-4-6-9/h2-7,10H,1H3
InChIKeyALIIFKJYQUVUHR-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.56
Rot. Bonds3

About [1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate

[1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate (PubChem CID 174739081) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is [1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate.

Molecular Properties

Compound Name[1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate
PubChem CID174739081
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name[1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate
SMILESCC(=O)OC(N=Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c1-8(16)17-10(11(12,13)14)15-7-9-5-3-2-4-6-9/h2-7,10H,1H3
InChIKeyALIIFKJYQUVUHR-UHFFFAOYSA-N
XLogP2.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate?
The IUPAC name of [1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate (CID 174739081) is [1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate.
What is the SMILES notation for [1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate?
The canonical SMILES for [1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate is CC(=O)OC(N=Cc1ccccc1)C(F)(F)F.
What is the InChIKey of [1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate?
The InChIKey is ALIIFKJYQUVUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-8(16)17-10(11(12,13)14)15-7-9-5-3-2-4-6-9/h2-7,10H,1H3.
What are the key properties of [1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate?
[1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate has a molecular weight of 245.20 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate is sourced from PubChem (CID 174739081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).