1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene

C8H5BrF4O — CID 171000164

IUPAC1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene
SMILESCOc1cc(F)c(C(F)(F)F)c(Br)c1
InChIInChI=1S/C8H5BrF4O/c1-14-4-2-5(9)7(6(10)3-4)8(11,12)13/h2-3H,1H3
InChIKeyCPPZKSJGJWITEG-UHFFFAOYSA-N
MW273.02 g/mol
LogP3.62
Rot. Bonds1

About 1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene

1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene (PubChem CID 171000164) has the molecular formula C8H5BrF4O and a molecular weight of 273.02 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene
PubChem CID171000164
Molecular FormulaC8H5BrF4O
Molecular Weight273.02 g/mol
Exact Mass271.95
IUPAC Name1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene
SMILESCOc1cc(F)c(C(F)(F)F)c(Br)c1
InChIInChI=1S/C8H5BrF4O/c1-14-4-2-5(9)7(6(10)3-4)8(11,12)13/h2-3H,1H3
InChIKeyCPPZKSJGJWITEG-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.02
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-bromo-5-(difluoromethyl)-3-fluoro-2-(trifluoromethyl)benzene
CID 171007965
1,3-difluoro-2-(1-fluoro-2-methylpropan-2-yl)-5-methoxybenzene
CID 70990663
1,5-dibromo-2,3,4-tris(trifluoromethyl)benzene
CID 162536983
1-bromo-4-fluoro-3-methoxy-2-(trifluoromethyl)benzene
CID 131371820
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine
CID 141385029
1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene
CID 169336513
1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene
CID 170917204
2-[3-bromo-5-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645227
1,3,5-trimethoxybenzene;1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene
CID 158466163
2,6-dibromo-4-methoxyaniline
CID 542895
2-(1,1-difluoroethyl)-1,3,5-trimethoxybenzene
CID 116841570
5-methoxy-2,3-bis(trifluoromethyl)benzamide
CID 118854542

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene (CID 171000164) is 1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene is COc1cc(F)c(C(F)(F)F)c(Br)c1.
What is the InChIKey of 1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene?
The InChIKey is CPPZKSJGJWITEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF4O/c1-14-4-2-5(9)7(6(10)3-4)8(11,12)13/h2-3H,1H3.
What are the key properties of 1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene?
1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene has a molecular weight of 273.02 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene is sourced from PubChem (CID 171000164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).