5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene

C9H7Br2F3O — CID 171004035

IUPAC5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene
SMILESCOc1cc(Br)cc(CBr)c1C(F)(F)F
InChIInChI=1S/C9H7Br2F3O/c1-15-7-3-6(11)2-5(4-10)8(7)9(12,13)14/h2-3H,4H2,1H3
InChIKeyZDAJOQBSWVSOTH-UHFFFAOYSA-N
MW347.96 g/mol
LogP4.37
Rot. Bonds2

About 5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene

5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene (PubChem CID 171004035) has the molecular formula C9H7Br2F3O and a molecular weight of 347.96 g/mol. Its IUPAC name is 5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene
PubChem CID171004035
Molecular FormulaC9H7Br2F3O
Molecular Weight347.96 g/mol
Exact Mass345.88
IUPAC Name5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene
SMILESCOc1cc(Br)cc(CBr)c1C(F)(F)F
InChIInChI=1S/C9H7Br2F3O/c1-15-7-3-6(11)2-5(4-10)8(7)9(12,13)14/h2-3H,4H2,1H3
InChIKeyZDAJOQBSWVSOTH-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 5-bromo-1-(bromomethyl)-3-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

5-bromo-1-(bromomethyl)-2-methoxy-3-(trifluoromethyl)benzene
CID 130153862
1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene
CID 171003728
5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride
CID 171003829
1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene
CID 137442942
2-(bromomethyl)-6-(difluoromethyl)-4-methoxy-3-(trifluoromethyl)pyridine
CID 118843944
5-bromo-1-(bromomethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 131533788
ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006287
5-(bromomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171023334
3-(cyanomethyl)-5-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031354
1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-amine
CID 117465285
4-bromo-2-ethyl-6-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 163582712
(2R)-1-(5-bromo-2,3-dimethoxyphenyl)propan-2-amine
CID 69396117

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene?
The IUPAC name of 5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene (CID 171004035) is 5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene.
What is the SMILES notation for 5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene?
The canonical SMILES for 5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene is COc1cc(Br)cc(CBr)c1C(F)(F)F.
What is the InChIKey of 5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene?
The InChIKey is ZDAJOQBSWVSOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F3O/c1-15-7-3-6(11)2-5(4-10)8(7)9(12,13)14/h2-3H,4H2,1H3.
What are the key properties of 5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene?
5-bromo-1-(bromomethyl)-3-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 5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene is sourced from PubChem (CID 171004035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).