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

C8H6BrF3O — CID 54333957

IUPAC2-bromo-1-methyl-4-(trifluoromethoxy)benzene
SMILESCc1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C8H6BrF3O/c1-5-2-3-6(4-7(5)9)13-8(10,11)12/h2-4H,1H3
InChIKeyTUDDZMDLMRCPJD-UHFFFAOYSA-N
MW255.03 g/mol
LogP3.66
Rot. Bonds1

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

2-bromo-1-methyl-4-(trifluoromethoxy)benzene (PubChem CID 54333957) has the molecular formula C8H6BrF3O and a molecular weight of 255.03 g/mol. Its IUPAC name is 2-bromo-1-methyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-bromo-1-methyl-4-(trifluoromethoxy)benzene
PubChem CID54333957
Molecular FormulaC8H6BrF3O
Molecular Weight255.03 g/mol
Exact Mass253.96
IUPAC Name2-bromo-1-methyl-4-(trifluoromethoxy)benzene
SMILESCc1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C8H6BrF3O/c1-5-2-3-6(4-7(5)9)13-8(10,11)12/h2-4H,1H3
InChIKeyTUDDZMDLMRCPJD-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.03
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 2-bromo-1-methyl-4-(trifluoromethoxy)benzene (CID 54333957) is 2-bromo-1-methyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-bromo-1-methyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 2-bromo-1-methyl-4-(trifluoromethoxy)benzene is Cc1ccc(OC(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-methyl-4-(trifluoromethoxy)benzene?
The InChIKey is TUDDZMDLMRCPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O/c1-5-2-3-6(4-7(5)9)13-8(10,11)12/h2-4H,1H3.
What are the key properties of 2-bromo-1-methyl-4-(trifluoromethoxy)benzene?
2-bromo-1-methyl-4-(trifluoromethoxy)benzene has a molecular weight of 255.03 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 54333957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).