(2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane

C12H13F3O3 — CID 97179827

IUPAC(2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane
SMILESCOc1ccc([C@H](OC[C@H]2CO2)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-16-9-4-2-8(3-5-9)11(12(13,14)15)18-7-10-6-17-10/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyXZHWBWSJQDEWON-MNOVXSKESA-N
MW262.23 g/mol
LogP2.71
Rot. Bonds5

About (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane

(2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane (PubChem CID 97179827) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane.

Molecular Properties

Compound Name(2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane
PubChem CID97179827
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name(2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane
SMILESCOc1ccc([C@H](OC[C@H]2CO2)C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-16-9-4-2-8(3-5-9)11(12(13,14)15)18-7-10-6-17-10/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyXZHWBWSJQDEWON-MNOVXSKESA-N
XLogP2.71
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
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

(2R)-2-[[(1R)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179964
(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane
CID 97179834
2-[[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548141
(2S)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179850
(2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179821
(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane
CID 97179906
2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548181
2-[[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]methyl]oxirane
CID 102548145
(2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane
CID 97179986
(2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179841
2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,3-dioxolane
CID 102599381
(2R)-2-[[(1S)-1-(2,5-dichlorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179899

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane?
The IUPAC name of (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane (CID 97179827) is (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane.
What is the SMILES notation for (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane?
The canonical SMILES for (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane is COc1ccc([C@H](OC[C@H]2CO2)C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane?
The InChIKey is XZHWBWSJQDEWON-MNOVXSKESA-N. The full InChI is InChI=1S/C12H13F3O3/c1-16-9-4-2-8(3-5-9)11(12(13,14)15)18-7-10-6-17-10/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1.
What are the key properties of (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane?
(2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane has a molecular weight of 262.23 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane is sourced from PubChem (CID 97179827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).