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

C11H9ClF4O2 — CID 102548175

IUPAC2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
SMILESFc1ccc(C(OCC2CO2)C(F)(F)F)cc1Cl
InChIInChI=1S/C11H9ClF4O2/c12-8-3-6(1-2-9(8)13)10(11(14,15)16)18-5-7-4-17-7/h1-3,7,10H,4-5H2
InChIKeyTZCGHUKIKZDTBZ-UHFFFAOYSA-N
MW284.64 g/mol
LogP3.50
Rot. Bonds4

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

2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane (PubChem CID 102548175) has the molecular formula C11H9ClF4O2 and a molecular weight of 284.64 g/mol. Its IUPAC name is 2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
PubChem CID102548175
Molecular FormulaC11H9ClF4O2
Molecular Weight284.64 g/mol
Exact Mass284.02
IUPAC Name2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
SMILESFc1ccc(C(OCC2CO2)C(F)(F)F)cc1Cl
InChIInChI=1S/C11H9ClF4O2/c12-8-3-6(1-2-9(8)13)10(11(14,15)16)18-5-7-4-17-7/h1-3,7,10H,4-5H2
InChIKeyTZCGHUKIKZDTBZ-UHFFFAOYSA-N
XLogP3.50
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.64
LogP ≤ 53.50
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)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethoxy]methyl]oxirane
CID 97179906
(2S)-2-[[(1S)-1-(3-chloro-4-methoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179821
(2S)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethoxy]methyl]oxirane
CID 97179834
2-[[2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]methyl]oxirane
CID 102548145
(2R)-2-[[(1R)-2,2,2-trifluoro-1-(3-fluorophenyl)ethoxy]methyl]oxirane
CID 97179832
(2R)-2-[[(1R)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179964
2-[[1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548181
(2S)-2-[(3-chloro-4-fluorophenyl)methoxymethyl]oxirane
CID 97180071
2-[(3-chloro-4-fluorophenyl)methoxymethyl]oxirane
CID 102548209
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
The IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane (CID 102548175) is 2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane.
What is the SMILES notation for 2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
The canonical SMILES for 2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane is Fc1ccc(C(OCC2CO2)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
The InChIKey is TZCGHUKIKZDTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4O2/c12-8-3-6(1-2-9(8)13)10(11(14,15)16)18-5-7-4-17-7/h1-3,7,10H,4-5H2.
What are the key properties of 2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane has a molecular weight of 284.64 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane is sourced from PubChem (CID 102548175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).