1-bromo-2-fluoro-3-(trifluoromethoxy)benzene

C7H3BrF4O — CID 45382130

IUPAC1-bromo-2-fluoro-3-(trifluoromethoxy)benzene
SMILESFc1c(Br)cccc1OC(F)(F)F
InChIInChI=1S/C7H3BrF4O/c8-4-2-1-3-5(6(4)9)13-7(10,11)12/h1-3H
InChIKeyXPOCYGYMYNLXCQ-UHFFFAOYSA-N
MW259.00 g/mol
LogP3.49
Rot. Bonds1

About 1-bromo-2-fluoro-3-(trifluoromethoxy)benzene

1-bromo-2-fluoro-3-(trifluoromethoxy)benzene (PubChem CID 45382130) has the molecular formula C7H3BrF4O and a molecular weight of 259.00 g/mol. Its IUPAC name is 1-bromo-2-fluoro-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-3-(trifluoromethoxy)benzene
PubChem CID45382130
Molecular FormulaC7H3BrF4O
Molecular Weight259.00 g/mol
Exact Mass257.93
IUPAC Name1-bromo-2-fluoro-3-(trifluoromethoxy)benzene
SMILESFc1c(Br)cccc1OC(F)(F)F
InChIInChI=1S/C7H3BrF4O/c8-4-2-1-3-5(6(4)9)13-7(10,11)12/h1-3H
InChIKeyXPOCYGYMYNLXCQ-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.00
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Bromoanisole
CID 7730
2-Bromoanisole
CID 11358
3-Bromoanisole
CID 16971
4-(Trifluoromethoxy)fluorobenzene
CID 67698
2-Bromo-4-fluoroanisole
CID 136292
1-Bromo-3-(trifluoromethoxy)benzene
CID 519964
1-Bromo-4-(trifluoromethoxy)benzene
CID 521008
4-Bromo-2-fluoro-1-(trifluoromethoxy)benzene
CID 2782217
Benzene, 1-bromo-4-(1,1,2,2-tetrafluoroethoxy)-
CID 111643
5-Bromo-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 15219533
4-Bromo-2-fluoroanisole
CID 75378
3-(Difluoromethoxy)bromobenzene
CID 2737006

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-bromo-2-fluoro-3-(trifluoromethoxy)benzene (CID 45382130) is 1-bromo-2-fluoro-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-bromo-2-fluoro-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-bromo-2-fluoro-3-(trifluoromethoxy)benzene is Fc1c(Br)cccc1OC(F)(F)F.
What is the InChIKey of 1-bromo-2-fluoro-3-(trifluoromethoxy)benzene?
The InChIKey is XPOCYGYMYNLXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF4O/c8-4-2-1-3-5(6(4)9)13-7(10,11)12/h1-3H.
What are the key properties of 1-bromo-2-fluoro-3-(trifluoromethoxy)benzene?
1-bromo-2-fluoro-3-(trifluoromethoxy)benzene has a molecular weight of 259.00 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 45382130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).