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

C12H13F3O2 — CID 97179986

IUPAC(2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane
SMILESCc1ccccc1[C@@H](OC[C@@H]1CO1)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-8-4-2-3-5-10(8)11(12(13,14)15)17-7-9-6-16-9/h2-5,9,11H,6-7H2,1H3/t9-,11+/m0/s1
InChIKeyPTNKLMRIYSJFGP-GXSJLCMTSA-N
MW246.23 g/mol
LogP3.01
Rot. Bonds4

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

(2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane (PubChem CID 97179986) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane
PubChem CID97179986
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name(2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane
SMILESCc1ccccc1[C@@H](OC[C@@H]1CO1)C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-8-4-2-3-5-10(8)11(12(13,14)15)17-7-9-6-16-9/h2-5,9,11H,6-7H2,1H3/t9-,11+/m0/s1
InChIKeyPTNKLMRIYSJFGP-GXSJLCMTSA-N
XLogP3.01
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.01
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

(2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179841
(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-fluoro-3-methylphenyl)ethoxy]methyl]oxirane
CID 97179906
(2R)-2-[[(1S)-1-(2,5-dichlorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179899
(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane
CID 97179834
(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
(2S)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179850
(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
2-[bis(2,6-dimethylphenyl)methoxymethyl]oxirane
CID 14810466

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane?
The IUPAC name of (2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane (CID 97179986) is (2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane.
What is the SMILES notation for (2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane?
The canonical SMILES for (2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane is Cc1ccccc1[C@@H](OC[C@@H]1CO1)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane?
The InChIKey is PTNKLMRIYSJFGP-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-8-4-2-3-5-10(8)11(12(13,14)15)17-7-9-6-16-9/h2-5,9,11H,6-7H2,1H3/t9-,11+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane?
(2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane has a molecular weight of 246.23 g/mol, XLogP of 3.01, 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-(2-methylphenyl)ethoxy]methyl]oxirane is sourced from PubChem (CID 97179986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).