1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene

C9H5BrF6O — CID 171008829

IUPAC1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
SMILESCc1ccc(Br)c(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H5BrF6O/c1-4-2-3-5(10)6(8(11,12)13)7(4)17-9(14,15)16/h2-3H,1H3
InChIKeyCNSJPMHIGVLSLU-UHFFFAOYSA-N
MW323.03 g/mol
LogP4.67
Rot. Bonds1

About 1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene

1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene (PubChem CID 171008829) has the molecular formula C9H5BrF6O and a molecular weight of 323.03 g/mol. Its IUPAC name is 1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
PubChem CID171008829
Molecular FormulaC9H5BrF6O
Molecular Weight323.03 g/mol
Exact Mass321.94
IUPAC Name1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
SMILESCc1ccc(Br)c(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H5BrF6O/c1-4-2-3-5(10)6(8(11,12)13)7(4)17-9(14,15)16/h2-3H,1H3
InChIKeyCNSJPMHIGVLSLU-UHFFFAOYSA-N
XLogP4.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.03
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-bromo-4-fluoro-3-methoxy-2-(trifluoromethyl)benzene
CID 131371820
1,3-dimethyl-2,4-bis(trifluoromethoxy)benzene
CID 173196133
2-fluoro-1-methyl-3-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 146293235
2-bromo-1-methyl-4-(trifluoromethoxy)benzene
CID 54333957
6-bromo-2-(trifluoromethoxy)-3-(trifluoromethyl)phenol
CID 171005471
1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene
CID 166637898
1-bromo-2,3,4-tris(trifluoromethyl)benzene
CID 18349903
1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene
CID 130775479
1,3-dibromo-2-(trifluoromethyl)benzene
CID 56604724
3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene
CID 130775478
4-bromo-1-methyl-2-(trifluoromethoxy)benzene;ethane
CID 143646711
1-(difluoromethyl)-3-methyl-2-(trifluoromethoxy)benzene
CID 134622447

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene (CID 171008829) is 1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene is Cc1ccc(Br)c(C(F)(F)F)c1OC(F)(F)F.
What is the InChIKey of 1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene?
The InChIKey is CNSJPMHIGVLSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF6O/c1-4-2-3-5(10)6(8(11,12)13)7(4)17-9(14,15)16/h2-3H,1H3.
What are the key properties of 1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene?
1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene has a molecular weight of 323.03 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methyl-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 171008829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).