2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane

C9H6BrF3O — CID 139822695

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane
SMILESFC(F)(F)c1cc(Br)ccc1C1CO1
InChIInChI=1S/C9H6BrF3O/c10-5-1-2-6(8-4-14-8)7(3-5)9(11,12)13/h1-3,8H,4H2
InChIKeyLEVHYVZWTHHAEW-UHFFFAOYSA-N
MW267.04 g/mol
LogP3.54
Rot. Bonds1

About 2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane

2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane (PubChem CID 139822695) has the molecular formula C9H6BrF3O and a molecular weight of 267.04 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane
PubChem CID139822695
Molecular FormulaC9H6BrF3O
Molecular Weight267.04 g/mol
Exact Mass265.96
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane
SMILESFC(F)(F)c1cc(Br)ccc1C1CO1
InChIInChI=1S/C9H6BrF3O/c10-5-1-2-6(8-4-14-8)7(3-5)9(11,12)13/h1-3,8H,4H2
InChIKeyLEVHYVZWTHHAEW-UHFFFAOYSA-N
XLogP3.54
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.04
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Bromophenyl)oxirane
CID 119460
2-(3-Bromophenyl)oxirane
CID 147193
1-Bromo-4-(1-methoxyethyl)benzene
CID 10965890
(2S)-2-(4-bromophenyl)oxirane
CID 12163514
2-(4-Bromophenyl)-2-methyloxirane
CID 150702
2-(2-Bromophenyl)oxirane
CID 11030814
(R)-4-Bromostyrene oxide
CID 11217859
1-Bromo-4-[(trifluoromethoxy) methyl]benzene
CID 121235500
7-bromo-3,4-dihydro-1H-2-benzopyran
CID 10560525
1-bromo-4-[(1R)-1-methoxyethyl]benzene
CID 51534482
5-Bromo-1,3-dihydro-2-benzofuran
CID 52988095
1-Bromo-4-[difluoro(methoxy)methyl]benzene
CID 58488279

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane (CID 139822695) is 2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane is FC(F)(F)c1cc(Br)ccc1C1CO1.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane?
The InChIKey is LEVHYVZWTHHAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O/c10-5-1-2-6(8-4-14-8)7(3-5)9(11,12)13/h1-3,8H,4H2.
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane?
2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane has a molecular weight of 267.04 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenyl]oxirane is sourced from PubChem (CID 139822695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).