ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate

C12H11F3O3 — CID 102056771

IUPACethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-2-17-11(16)10-9(18-10)7-3-5-8(6-4-7)12(13,14)15/h3-6,9-10H,2H2,1H3/t9-,10+/m1/s1
InChIKeyCAQLZOPLMKSNGY-ZJUUUORDSA-N
MW260.21 g/mol
LogP2.71
Rot. Bonds3

About ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate

ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate (PubChem CID 102056771) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
PubChem CID102056771
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Nameethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-2-17-11(16)10-9(18-10)7-3-5-8(6-4-7)12(13,14)15/h3-6,9-10H,2H2,1H3/t9-,10+/m1/s1
InChIKeyCAQLZOPLMKSNGY-ZJUUUORDSA-N
XLogP2.71
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.71
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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Related Compounds

ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
CID 23239561
(2R,3S)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylic acid
CID 15205306
ethyl (2R,4R,5R)-2,5-bis(4-chlorophenyl)-1,3-dioxolane-4-carboxylate
CID 23239564
ethyl (2R)-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate
CID 174272319
ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate
CID 11277925
phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
CID 16753146
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate
CID 129388126
butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate (CID 102056771) is ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate?
The InChIKey is CAQLZOPLMKSNGY-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-2-17-11(16)10-9(18-10)7-3-5-8(6-4-7)12(13,14)15/h3-6,9-10H,2H2,1H3/t9-,10+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate?
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate has a molecular weight of 260.21 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate is sourced from PubChem (CID 102056771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).