2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane

C12H12BrF3O2 — CID 88572716

IUPAC2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane
SMILESC[C@@H](OCC1CO1)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H12BrF3O2/c1-7(17-5-9-6-18-9)10-3-2-8(4-11(10)13)12(14,15)16/h2-4,7,9H,5-6H2,1H3/t7-,9?/m1/s1
InChIKeyXBFGSFMGMQVYBQ-YOXFSPIKSA-N
MW325.12 g/mol
LogP3.94
Rot. Bonds4

About 2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane

2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane (PubChem CID 88572716) has the molecular formula C12H12BrF3O2 and a molecular weight of 325.12 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane
PubChem CID88572716
Molecular FormulaC12H12BrF3O2
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane
SMILESC[C@@H](OCC1CO1)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H12BrF3O2/c1-7(17-5-9-6-18-9)10-3-2-8(4-11(10)13)12(14,15)16/h2-4,7,9H,5-6H2,1H3/t7-,9?/m1/s1
InChIKeyXBFGSFMGMQVYBQ-YOXFSPIKSA-N
XLogP3.94
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane?
The IUPAC name of 2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane (CID 88572716) is 2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane.
What is the SMILES notation for 2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane?
The canonical SMILES for 2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane is C[C@@H](OCC1CO1)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane?
The InChIKey is XBFGSFMGMQVYBQ-YOXFSPIKSA-N. The full InChI is InChI=1S/C12H12BrF3O2/c1-7(17-5-9-6-18-9)10-3-2-8(4-11(10)13)12(14,15)16/h2-4,7,9H,5-6H2,1H3/t7-,9?/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane?
2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane has a molecular weight of 325.12 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethoxy]methyl]oxirane is sourced from PubChem (CID 88572716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).