1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene

C9H7Br2F3O — CID 123131823

IUPAC1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene
SMILESFC(F)(F)OC(CBr)c1ccccc1Br
InChIInChI=1S/C9H7Br2F3O/c10-5-8(15-9(12,13)14)6-3-1-2-4-7(6)11/h1-4,8H,5H2
InChIKeyZCNBWWXECRZBPL-UHFFFAOYSA-N
MW347.96 g/mol
LogP4.42
Rot. Bonds3

About 1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene

1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene (PubChem CID 123131823) has the molecular formula C9H7Br2F3O and a molecular weight of 347.96 g/mol. Its IUPAC name is 1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene
PubChem CID123131823
Molecular FormulaC9H7Br2F3O
Molecular Weight347.96 g/mol
Exact Mass345.88
IUPAC Name1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene
SMILESFC(F)(F)OC(CBr)c1ccccc1Br
InChIInChI=1S/C9H7Br2F3O/c10-5-8(15-9(12,13)14)6-3-1-2-4-7(6)11/h1-4,8H,5H2
InChIKeyZCNBWWXECRZBPL-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.96
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-[2-bromo-1-(2-methylpropoxy)ethyl]benzene
CID 62112360
1-bromo-2-[3,4,4,4-tetrafluoro-1-methoxy-3-(trifluoromethyl)butyl]benzene
CID 156764357
(1R)-1-(2-bromophenyl)-2-(trifluoromethoxy)ethanamine
CID 95240919
(1R)-1-(2-bromophenyl)-2-(trifluoromethoxy)ethanol
CID 95240913
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CID 114772198
4-[[2-bromo-1-(2-bromophenyl)ethoxy]methyl]oxane
CID 55066481
1-bromo-2-[2-bromo-1-(3-phenylpropoxy)ethyl]benzene
CID 63474244
2-(2-bromophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanamine
CID 66276282
2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82792734
2-(2-bromophenyl)-2-methoxy-N-methylethanamine
CID 62106932
1-bromo-2-[2-bromo-1-(2-butoxyethoxy)ethyl]benzene
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CID 62791669

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene?
The IUPAC name of 1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene (CID 123131823) is 1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene?
The canonical SMILES for 1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene is FC(F)(F)OC(CBr)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene?
The InChIKey is ZCNBWWXECRZBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F3O/c10-5-8(15-9(12,13)14)6-3-1-2-4-7(6)11/h1-4,8H,5H2.
What are the key properties of 1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene?
1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene has a molecular weight of 347.96 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-bromo-1-(trifluoromethoxy)ethyl]benzene is sourced from PubChem (CID 123131823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).