1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene

C10H7BrF6 — CID 135743210

IUPAC1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene
SMILESCc1cc(C(F)(F)F)c(C(F)(F)F)cc1CBr
InChIInChI=1S/C10H7BrF6/c1-5-2-7(9(12,13)14)8(10(15,16)17)3-6(5)4-11/h2-3H,4H2,1H3
InChIKeyNHQBQWYHJXEYMG-UHFFFAOYSA-N
MW321.06 g/mol
LogP4.93
Rot. Bonds1

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

1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene (PubChem CID 135743210) has the molecular formula C10H7BrF6 and a molecular weight of 321.06 g/mol. Its IUPAC name is 1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene
PubChem CID135743210
Molecular FormulaC10H7BrF6
Molecular Weight321.06 g/mol
Exact Mass319.96
IUPAC Name1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene
SMILESCc1cc(C(F)(F)F)c(C(F)(F)F)cc1CBr
InChIInChI=1S/C10H7BrF6/c1-5-2-7(9(12,13)14)8(10(15,16)17)3-6(5)4-11/h2-3H,4H2,1H3
InChIKeyNHQBQWYHJXEYMG-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.06
LogP ≤ 54.93
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-ethyl-2-methyl-4,5-bis(trifluoromethyl)benzene
CID 135742868
1-bromo-5-(bromomethyl)-2-methyl-4-(trifluoromethyl)benzene
CID 171009269
1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene
CID 134638408
2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol
CID 118851209
1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene
CID 122237187
1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene
CID 171003728
1-(bromomethyl)-4,5-dichloro-2-(trifluoromethyl)benzene
CID 171015138
2-(bromomethyl)-4-methyl-6-(trifluoromethyl)benzonitrile
CID 171024870
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzaldehyde
CID 134618140
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
1-(bromomethyl)-4-chloro-5-fluoro-2-methylbenzene
CID 130777933
1,4-dibromo-2-[2-bromo-4,5-bis(trifluoromethyl)phenyl]-5-[2-methyl-4,5-bis(trifluoromethyl)phenyl]benzene
CID 143307773

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene (CID 135743210) is 1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene is Cc1cc(C(F)(F)F)c(C(F)(F)F)cc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene?
The InChIKey is NHQBQWYHJXEYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF6/c1-5-2-7(9(12,13)14)8(10(15,16)17)3-6(5)4-11/h2-3H,4H2,1H3.
What are the key properties of 1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene?
1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene has a molecular weight of 321.06 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 135743210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).