(2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane

C12H12ClF3O3 — CID 97179821

IUPAC(2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
SMILESCOc1ccc([C@H](OC[C@@H]2CO2)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3O3/c1-17-10-3-2-7(4-9(10)13)11(12(14,15)16)19-6-8-5-18-8/h2-4,8,11H,5-6H2,1H3/t8-,11-/m0/s1
InChIKeyDIHLPUNDQFPWEC-KWQFWETISA-N
MW296.67 g/mol
LogP3.37
Rot. Bonds5

About (2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane

(2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane (PubChem CID 97179821) has the molecular formula C12H12ClF3O3 and a molecular weight of 296.67 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
PubChem CID97179821
Molecular FormulaC12H12ClF3O3
Molecular Weight296.67 g/mol
Exact Mass296.04
IUPAC Name(2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
SMILESCOc1ccc([C@H](OC[C@@H]2CO2)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3O3/c1-17-10-3-2-7(4-9(10)13)11(12(14,15)16)19-6-8-5-18-8/h2-4,8,11H,5-6H2,1H3/t8-,11-/m0/s1
InChIKeyDIHLPUNDQFPWEC-KWQFWETISA-N
XLogP3.37
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 53.37
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

2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548175
(2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane
CID 97179827
2-[[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548141
2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548181
(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane
CID 97179906
(2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane
CID 97179868
(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
(2R)-2-[[(1R)-2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]methyl]oxirane
CID 97179832
2-[[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]methyl]oxirane
CID 102548145
(2R)-2-[[(1S)-1-(2,5-dichlorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179899
(2R)-2-[[(1S)-1-(3,4-dimethoxyphenyl)ethoxy]methyl]oxirane
CID 97180237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
The IUPAC name of (2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane (CID 97179821) is (2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane.
What is the SMILES notation for (2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
The canonical SMILES for (2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane is COc1ccc([C@H](OC[C@@H]2CO2)C(F)(F)F)cc1Cl.
What is the InChIKey of (2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
The InChIKey is DIHLPUNDQFPWEC-KWQFWETISA-N. The full InChI is InChI=1S/C12H12ClF3O3/c1-17-10-3-2-7(4-9(10)13)11(12(14,15)16)19-6-8-5-18-8/h2-4,8,11H,5-6H2,1H3/t8-,11-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
(2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane has a molecular weight of 296.67 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane is sourced from PubChem (CID 97179821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).