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

C11H10F4O2 — CID 97179834

IUPAC(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane
SMILESFc1ccc([C@@H](OC[C@@H]2CO2)C(F)(F)F)cc1
InChIInChI=1S/C11H10F4O2/c12-8-3-1-7(2-4-8)10(11(13,14)15)17-6-9-5-16-9/h1-4,9-10H,5-6H2/t9-,10+/m0/s1
InChIKeyXEPWDPZPVJDBEM-VHSXEESVSA-N
MW250.19 g/mol
LogP2.84
Rot. Bonds4

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

(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane (PubChem CID 97179834) has the molecular formula C11H10F4O2 and a molecular weight of 250.19 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane
PubChem CID97179834
Molecular FormulaC11H10F4O2
Molecular Weight250.19 g/mol
Exact Mass250.06
IUPAC Name(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane
SMILESFc1ccc([C@@H](OC[C@@H]2CO2)C(F)(F)F)cc1
InChIInChI=1S/C11H10F4O2/c12-8-3-1-7(2-4-8)10(11(13,14)15)17-6-9-5-16-9/h1-4,9-10H,5-6H2/t9-,10+/m0/s1
InChIKeyXEPWDPZPVJDBEM-VHSXEESVSA-N
XLogP2.84
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 52.84
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-(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)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179964
(2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane
CID 97179827
(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
(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane
CID 97179906
2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548175
(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
(2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179841
2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane?
The IUPAC name of (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane (CID 97179834) is (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane.
What is the SMILES notation for (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane?
The canonical SMILES for (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane is Fc1ccc([C@@H](OC[C@@H]2CO2)C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane?
The InChIKey is XEPWDPZPVJDBEM-VHSXEESVSA-N. The full InChI is InChI=1S/C11H10F4O2/c12-8-3-1-7(2-4-8)10(11(13,14)15)17-6-9-5-16-9/h1-4,9-10H,5-6H2/t9-,10+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane?
(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane has a molecular weight of 250.19 g/mol, XLogP of 2.84, 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-fluorophenyl)ethoxy]methyl]oxirane is sourced from PubChem (CID 97179834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).