benzyl 3-(trifluoromethyl)oxirane-2-carboxylate

C11H9F3O3 — CID 51050600

IUPACbenzyl 3-(trifluoromethyl)oxirane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1OC1C(F)(F)F
InChIInChI=1S/C11H9F3O3/c12-11(13,14)9-8(17-9)10(15)16-6-7-4-2-1-3-5-7/h1-5,8-9H,6H2
InChIKeyZJSYASMJVHSHSC-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.06
Rot. Bonds3

About benzyl 3-(trifluoromethyl)oxirane-2-carboxylate

benzyl 3-(trifluoromethyl)oxirane-2-carboxylate (PubChem CID 51050600) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is benzyl 3-(trifluoromethyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(trifluoromethyl)oxirane-2-carboxylate
PubChem CID51050600
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Namebenzyl 3-(trifluoromethyl)oxirane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1OC1C(F)(F)F
InChIInChI=1S/C11H9F3O3/c12-11(13,14)9-8(17-9)10(15)16-6-7-4-2-1-3-5-7/h1-5,8-9H,6H2
InChIKeyZJSYASMJVHSHSC-UHFFFAOYSA-N
XLogP2.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(trifluoromethyl)oxirane-2-carboxylate?
The IUPAC name of benzyl 3-(trifluoromethyl)oxirane-2-carboxylate (CID 51050600) is benzyl 3-(trifluoromethyl)oxirane-2-carboxylate.
What is the SMILES notation for benzyl 3-(trifluoromethyl)oxirane-2-carboxylate?
The canonical SMILES for benzyl 3-(trifluoromethyl)oxirane-2-carboxylate is O=C(OCc1ccccc1)C1OC1C(F)(F)F.
What is the InChIKey of benzyl 3-(trifluoromethyl)oxirane-2-carboxylate?
The InChIKey is ZJSYASMJVHSHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c12-11(13,14)9-8(17-9)10(15)16-6-7-4-2-1-3-5-7/h1-5,8-9H,6H2.
What are the key properties of benzyl 3-(trifluoromethyl)oxirane-2-carboxylate?
benzyl 3-(trifluoromethyl)oxirane-2-carboxylate has a molecular weight of 246.18 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(trifluoromethyl)oxirane-2-carboxylate is sourced from PubChem (CID 51050600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).