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

C9H7Br2F3 — CID 171009269

IUPAC1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene
SMILESCc1cc(C(F)(F)F)c(CBr)cc1Br
InChIInChI=1S/C9H7Br2F3/c1-5-2-7(9(12,13)14)6(4-10)3-8(5)11/h2-3H,4H2,1H3
InChIKeyNDOPGFDGFGVMIL-UHFFFAOYSA-N
MW331.96 g/mol
LogP4.67
Rot. Bonds1

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

1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene (PubChem CID 171009269) has the molecular formula C9H7Br2F3 and a molecular weight of 331.96 g/mol. Its IUPAC name is 1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene
PubChem CID171009269
Molecular FormulaC9H7Br2F3
Molecular Weight331.96 g/mol
Exact Mass329.89
IUPAC Name1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene
SMILESCc1cc(C(F)(F)F)c(CBr)cc1Br
InChIInChI=1S/C9H7Br2F3/c1-5-2-7(9(12,13)14)6(4-10)3-8(5)11/h2-3H,4H2,1H3
InChIKeyNDOPGFDGFGVMIL-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.96
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene
CID 135743210
1-(bromomethyl)-4,5-dichloro-2-(trifluoromethyl)benzene
CID 171015138
1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene
CID 171003728
2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 159745589
5-bromo-4-methyl-2-(trifluoromethyl)benzaldehyde
CID 90394938
1-bromo-5-(bromomethyl)-2-methyl-3-(trifluoromethyl)benzene
CID 146676150
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzaldehyde
CID 134618140
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
2-bromo-4-methyl-5-(trifluoromethyl)aniline
CID 53416665
1,4-dibromo-2-[2-bromo-4,5-bis(trifluoromethyl)phenyl]-5-[2-methyl-4,5-bis(trifluoromethyl)phenyl]benzene
CID 143307773
1-bromo-2-tert-butyl-4,5-dimethylbenzene
CID 23588940
1,4-dibromo-2,5-bis(bromomethyl)benzene
CID 640222

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene (CID 171009269) is 1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene is Cc1cc(C(F)(F)F)c(CBr)cc1Br.
What is the InChIKey of 1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene?
The InChIKey is NDOPGFDGFGVMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F3/c1-5-2-7(9(12,13)14)6(4-10)3-8(5)11/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene?
1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene has a molecular weight of 331.96 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 171009269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).