1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene

C9H7Br2F3O — CID 171003728

IUPAC1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene
SMILESCOc1cc(Br)c(C(F)(F)F)cc1CBr
InChIInChI=1S/C9H7Br2F3O/c1-15-8-3-7(11)6(9(12,13)14)2-5(8)4-10/h2-3H,4H2,1H3
InChIKeyUAZYKWRJYRJTEV-UHFFFAOYSA-N
MW347.96 g/mol
LogP4.37
Rot. Bonds2

About 1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene

1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene (PubChem CID 171003728) has the molecular formula C9H7Br2F3O and a molecular weight of 347.96 g/mol. Its IUPAC name is 1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene
PubChem CID171003728
Molecular FormulaC9H7Br2F3O
Molecular Weight347.96 g/mol
Exact Mass345.88
IUPAC Name1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene
SMILESCOc1cc(Br)c(C(F)(F)F)cc1CBr
InChIInChI=1S/C9H7Br2F3O/c1-15-8-3-7(11)6(9(12,13)14)2-5(8)4-10/h2-3H,4H2,1H3
InChIKeyUAZYKWRJYRJTEV-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.96
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene
CID 171009269
5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene
CID 171004035
5-bromo-1-(bromomethyl)-2-methoxy-3-(trifluoromethyl)benzene
CID 130153862
1-bromo-2,4-dimethoxy-5-(trifluoromethyl)benzene
CID 131371239
5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171023334
1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene
CID 135743210
2-(2-bromo-4,5-dimethoxyphenyl)-2-fluoropropan-1-ol
CID 105424355
1-bromo-2-methoxy-5-methylsulfanyl-4-(trifluoromethyl)benzene
CID 166108119
2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile
CID 171008450
methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
CID 126597178
2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003527
5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid
CID 171025252

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene (CID 171003728) is 1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene is COc1cc(Br)c(C(F)(F)F)cc1CBr.
What is the InChIKey of 1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene?
The InChIKey is UAZYKWRJYRJTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F3O/c1-15-8-3-7(11)6(9(12,13)14)2-5(8)4-10/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene?
1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene has a molecular weight of 347.96 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene is sourced from PubChem (CID 171003728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).