1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene

C9H8BrF3O2 — CID 123884548

IUPAC1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene
SMILESCOc1cc(Br)c(OC(F)(F)F)cc1C
InChIInChI=1S/C9H8BrF3O2/c1-5-3-8(15-9(11,12)13)6(10)4-7(5)14-2/h3-4H,1-2H3
InChIKeyKHAWQBJBIHHYEN-UHFFFAOYSA-N
MW285.06 g/mol
LogP3.66
Rot. Bonds2

About 1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene

1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene (PubChem CID 123884548) has the molecular formula C9H8BrF3O2 and a molecular weight of 285.06 g/mol. Its IUPAC name is 1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene
PubChem CID123884548
Molecular FormulaC9H8BrF3O2
Molecular Weight285.06 g/mol
Exact Mass283.97
IUPAC Name1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene
SMILESCOc1cc(Br)c(OC(F)(F)F)cc1C
InChIInChI=1S/C9H8BrF3O2/c1-5-3-8(15-9(11,12)13)6(10)4-7(5)14-2/h3-4H,1-2H3
InChIKeyKHAWQBJBIHHYEN-UHFFFAOYSA-N
XLogP3.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene (CID 123884548) is 1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene is COc1cc(Br)c(OC(F)(F)F)cc1C.
What is the InChIKey of 1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene?
The InChIKey is KHAWQBJBIHHYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O2/c1-5-3-8(15-9(11,12)13)6(10)4-7(5)14-2/h3-4H,1-2H3.
What are the key properties of 1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene?
1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene has a molecular weight of 285.06 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-methoxy-4-methyl-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 123884548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).