ethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate

C6H7F3O3 — CID 13004970

IUPACethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1C(F)(F)F
InChIInChI=1S/C6H7F3O3/c1-2-11-5(10)3-4(12-3)6(7,8)9/h3-4H,2H2,1H3/t3-,4-/m1/s1
InChIKeyIIYNDRKCTWSPIY-QWWZWVQMSA-N
MW184.11 g/mol
LogP0.88
Rot. Bonds2

About ethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate

ethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate (PubChem CID 13004970) has the molecular formula C6H7F3O3 and a molecular weight of 184.11 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate
PubChem CID13004970
Molecular FormulaC6H7F3O3
Molecular Weight184.11 g/mol
Exact Mass184.03
IUPAC Nameethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1C(F)(F)F
InChIInChI=1S/C6H7F3O3/c1-2-11-5(10)3-4(12-3)6(7,8)9/h3-4H,2H2,1H3/t3-,4-/m1/s1
InChIKeyIIYNDRKCTWSPIY-QWWZWVQMSA-N
XLogP0.88
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.11
LogP ≤ 50.88
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 ethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate (CID 13004970) is ethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H]1C(F)(F)F.
What is the InChIKey of ethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate?
The InChIKey is IIYNDRKCTWSPIY-QWWZWVQMSA-N. The full InChI is InChI=1S/C6H7F3O3/c1-2-11-5(10)3-4(12-3)6(7,8)9/h3-4H,2H2,1H3/t3-,4-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate?
ethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate has a molecular weight of 184.11 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(trifluoromethyl)oxirane-2-carboxylate is sourced from PubChem (CID 13004970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).