1-bromo-2-(2,2,2-trifluoroethoxy)benzene

C8H6BrF3O — CID 22615479

IUPAC1-bromo-2-(2,2,2-trifluoroethoxy)benzene
SMILESFC(F)(F)COc1ccccc1Br
InChIInChI=1S/C8H6BrF3O/c9-6-3-1-2-4-7(6)13-5-8(10,11)12/h1-4H,5H2
InChIKeyKCDNGJIKOVCQKW-UHFFFAOYSA-N
MW255.03 g/mol
LogP3.39
Rot. Bonds2

About 1-bromo-2-(2,2,2-trifluoroethoxy)benzene

1-bromo-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 22615479) has the molecular formula C8H6BrF3O and a molecular weight of 255.03 g/mol. Its IUPAC name is 1-bromo-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID22615479
Molecular FormulaC8H6BrF3O
Molecular Weight255.03 g/mol
Exact Mass253.96
IUPAC Name1-bromo-2-(2,2,2-trifluoroethoxy)benzene
SMILESFC(F)(F)COc1ccccc1Br
InChIInChI=1S/C8H6BrF3O/c9-6-3-1-2-4-7(6)13-5-8(10,11)12/h1-4H,5H2
InChIKeyKCDNGJIKOVCQKW-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.03
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-bromo-2-(2,2,2-trifluoroethoxy)benzene (CID 22615479) is 1-bromo-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-bromo-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-bromo-2-(2,2,2-trifluoroethoxy)benzene is FC(F)(F)COc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is KCDNGJIKOVCQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O/c9-6-3-1-2-4-7(6)13-5-8(10,11)12/h1-4H,5H2.
What are the key properties of 1-bromo-2-(2,2,2-trifluoroethoxy)benzene?
1-bromo-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 255.03 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 22615479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).