(2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane

C14H17F3O5 — CID 97179868

IUPAC(2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane
SMILESCOc1ccc([C@@H](OC[C@H]2CO2)C(F)(F)F)c(OC)c1OC
InChIInChI=1S/C14H17F3O5/c1-18-10-5-4-9(11(19-2)12(10)20-3)13(14(15,16)17)22-7-8-6-21-8/h4-5,8,13H,6-7H2,1-3H3/t8-,13-/m1/s1
InChIKeyCCUNHRNQFJPZPO-AMIZOPFISA-N
MW322.28 g/mol
LogP2.73
Rot. Bonds7

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

(2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane (PubChem CID 97179868) has the molecular formula C14H17F3O5 and a molecular weight of 322.28 g/mol. Its IUPAC name is (2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane.

Molecular Properties

Compound Name(2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane
PubChem CID97179868
Molecular FormulaC14H17F3O5
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Name(2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane
SMILESCOc1ccc([C@@H](OC[C@H]2CO2)C(F)(F)F)c(OC)c1OC
InChIInChI=1S/C14H17F3O5/c1-18-10-5-4-9(11(19-2)12(10)20-3)13(14(15,16)17)22-7-8-6-21-8/h4-5,8,13H,6-7H2,1-3H3/t8-,13-/m1/s1
InChIKeyCCUNHRNQFJPZPO-AMIZOPFISA-N
XLogP2.73
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(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
2-[(1S)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]acetic acid
CID 97180338
(2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]methyl]oxirane
CID 97179827
2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548181
(2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179841
(2R)-2-[[(1R)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179964
(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
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-[[(1S)-1-(3,4-dimethoxyphenyl)ethoxy]methyl]oxirane
CID 97180237

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane?
The IUPAC name of (2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane (CID 97179868) is (2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane.
What is the SMILES notation for (2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane?
The canonical SMILES for (2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane is COc1ccc([C@@H](OC[C@H]2CO2)C(F)(F)F)c(OC)c1OC.
What is the InChIKey of (2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane?
The InChIKey is CCUNHRNQFJPZPO-AMIZOPFISA-N. The full InChI is InChI=1S/C14H17F3O5/c1-18-10-5-4-9(11(19-2)12(10)20-3)13(14(15,16)17)22-7-8-6-21-8/h4-5,8,13H,6-7H2,1-3H3/t8-,13-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane?
(2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane has a molecular weight of 322.28 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-2,2,2-trifluoro-1-(2,3,4-trimethoxyphenyl)ethoxy]methyl]oxirane is sourced from PubChem (CID 97179868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).