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

C8H6BrF3O2 — CID 26985113

IUPAC1-bromo-2-methoxy-4-(trifluoromethoxy)benzene
SMILESCOc1cc(OC(F)(F)F)ccc1Br
InChIInChI=1S/C8H6BrF3O2/c1-13-7-4-5(2-3-6(7)9)14-8(10,11)12/h2-4H,1H3
InChIKeyXUQRLMCZVKFXFX-UHFFFAOYSA-N
MW271.03 g/mol
LogP3.36
Rot. Bonds2

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

1-bromo-2-methoxy-4-(trifluoromethoxy)benzene (PubChem CID 26985113) has the molecular formula C8H6BrF3O2 and a molecular weight of 271.03 g/mol. Its IUPAC name is 1-bromo-2-methoxy-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-methoxy-4-(trifluoromethoxy)benzene
PubChem CID26985113
Molecular FormulaC8H6BrF3O2
Molecular Weight271.03 g/mol
Exact Mass269.95
IUPAC Name1-bromo-2-methoxy-4-(trifluoromethoxy)benzene
SMILESCOc1cc(OC(F)(F)F)ccc1Br
InChIInChI=1S/C8H6BrF3O2/c1-13-7-4-5(2-3-6(7)9)14-8(10,11)12/h2-4H,1H3
InChIKeyXUQRLMCZVKFXFX-UHFFFAOYSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.03
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-bromo-2-methoxy-4-(trifluoromethoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxy-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-bromo-2-methoxy-4-(trifluoromethoxy)benzene (CID 26985113) is 1-bromo-2-methoxy-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-bromo-2-methoxy-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-bromo-2-methoxy-4-(trifluoromethoxy)benzene is COc1cc(OC(F)(F)F)ccc1Br.
What is the InChIKey of 1-bromo-2-methoxy-4-(trifluoromethoxy)benzene?
The InChIKey is XUQRLMCZVKFXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O2/c1-13-7-4-5(2-3-6(7)9)14-8(10,11)12/h2-4H,1H3.
What are the key properties of 1-bromo-2-methoxy-4-(trifluoromethoxy)benzene?
1-bromo-2-methoxy-4-(trifluoromethoxy)benzene has a molecular weight of 271.03 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxy-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 26985113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).