methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate

C12H11F3O4 — CID 118002356

IUPACmethyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(OC[C@@H]2CO2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3O4/c1-17-11(16)9-3-2-7(18-5-8-6-19-8)4-10(9)12(13,14)15/h2-4,8H,5-6H2,1H3/t8-/m1/s1
InChIKeyCGMNVTXDMXPONQ-MRVPVSSYSA-N
MW276.21 g/mol
LogP2.27
Rot. Bonds4

About methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate

methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate (PubChem CID 118002356) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate
PubChem CID118002356
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Namemethyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(OC[C@@H]2CO2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3O4/c1-17-11(16)9-3-2-7(18-5-8-6-19-8)4-10(9)12(13,14)15/h2-4,8H,5-6H2,1H3/t8-/m1/s1
InChIKeyCGMNVTXDMXPONQ-MRVPVSSYSA-N
XLogP2.27
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane
CID 91501744
bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate
CID 101169142
methyl 6-(oxiran-2-ylmethoxy)-1-benzofuran-2-carboxylate
CID 146098589
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263
[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-(2-hydroxyphenyl)methanone
CID 141433843
4-hydroxy-2-(trifluoromethyl)benzoic acid;methyl 4-hydroxy-2-(trifluoromethyl)benzoate;methyl 2-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
CID 158621391
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
N-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]acetamide
CID 737230
methyl 4-anilino-2-(trifluoromethyl)benzoate
CID 165389025
methyl 4-(carbamothioylamino)-2-(trifluoromethyl)benzoate
CID 169356881
1,1-difluoro-2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropane-1-sulfonic acid
CID 165008616

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate (CID 118002356) is methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(OC[C@@H]2CO2)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate?
The InChIKey is CGMNVTXDMXPONQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-17-11(16)9-3-2-7(18-5-8-6-19-8)4-10(9)12(13,14)15/h2-4,8H,5-6H2,1H3/t8-/m1/s1.
What are the key properties of methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate?
methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate has a molecular weight of 276.21 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 118002356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).