(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane

C12H12F4O2 — CID 97179906

IUPAC(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane
SMILESCc1cc([C@@H](OC[C@@H]2CO2)C(F)(F)F)ccc1F
InChIInChI=1S/C12H12F4O2/c1-7-4-8(2-3-10(7)13)11(12(14,15)16)18-6-9-5-17-9/h2-4,9,11H,5-6H2,1H3/t9-,11+/m0/s1
InChIKeySGWPKHGZHGIVIQ-GXSJLCMTSA-N
MW264.22 g/mol
LogP3.15
Rot. Bonds4

About (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane

(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane (PubChem CID 97179906) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane
PubChem CID97179906
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Name(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane
SMILESCc1cc([C@@H](OC[C@@H]2CO2)C(F)(F)F)ccc1F
InChIInChI=1S/C12H12F4O2/c1-7-4-8(2-3-10(7)13)11(12(14,15)16)18-6-9-5-17-9/h2-4,9,11H,5-6H2,1H3/t9-,11+/m0/s1
InChIKeySGWPKHGZHGIVIQ-GXSJLCMTSA-N
XLogP3.15
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
2-[[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548141
(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-[[(1R)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179964
(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-(2-methylphenyl)ethoxy]methyl]oxirane
CID 97179986
(2R)-2-[[(1S)-1-(2,5-dichlorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179899
2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548181
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane?
The IUPAC name of (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane (CID 97179906) is (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane.
What is the SMILES notation for (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane?
The canonical SMILES for (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane is Cc1cc([C@@H](OC[C@@H]2CO2)C(F)(F)F)ccc1F.
What is the InChIKey of (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane?
The InChIKey is SGWPKHGZHGIVIQ-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-7-4-8(2-3-10(7)13)11(12(14,15)16)18-6-9-5-17-9/h2-4,9,11H,5-6H2,1H3/t9-,11+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane?
(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane has a molecular weight of 264.22 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane is sourced from PubChem (CID 97179906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).