1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene

C9H7Br2F3 — CID 130132223

IUPAC1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene
SMILESCc1cc(Br)cc(C(Br)C(F)(F)F)c1
InChIInChI=1S/C9H7Br2F3/c1-5-2-6(4-7(10)3-5)8(11)9(12,13)14/h2-4,8H,1H3
InChIKeyLXSWOIWPNWEMMK-UHFFFAOYSA-N
MW331.96 g/mol
LogP4.76
Rot. Bonds1

About 1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene

1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene (PubChem CID 130132223) has the molecular formula C9H7Br2F3 and a molecular weight of 331.96 g/mol. Its IUPAC name is 1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene
PubChem CID130132223
Molecular FormulaC9H7Br2F3
Molecular Weight331.96 g/mol
Exact Mass329.89
IUPAC Name1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene
SMILESCc1cc(Br)cc(C(Br)C(F)(F)F)c1
InChIInChI=1S/C9H7Br2F3/c1-5-2-6(4-7(10)3-5)8(11)9(12,13)14/h2-4,8H,1H3
InChIKeyLXSWOIWPNWEMMK-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
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-(3-bromo-5-methylphenyl)ethanol
CID 84680750
1-bromo-3-(1-chloroethyl)-5-methylbenzene
CID 130132226
2-(3-bromo-5-methylphenyl)-2-fluoroethanol
CID 178200098
(3-bromo-5-methylphenyl)-(3,5-difluorophenyl)methanol
CID 115793225
1-bromo-3,5-dimethylbenzene;ethane
CID 144646164
1-bromo-3,5-dimethylbenzene;methane;1,3,5-trimethylbenzene
CID 159079937
1-(3-bromo-5-methylphenyl)-2-(2,4,6-trimethylphenyl)ethanol
CID 115781909
(1R)-1-(3-bromo-5-methylphenyl)prop-2-en-1-amine
CID 130663763
1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine
CID 104995623
4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene
CID 124512118
(3-bromo-5-methylphenyl)-(4-fluoro-2,6-dimethylphenyl)methanol
CID 106879416
(3-bromo-5-methylphenyl)-(4-fluoro-2,6-dimethylphenyl)methanamine
CID 106877289

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene?
The IUPAC name of 1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene (CID 130132223) is 1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene.
What is the SMILES notation for 1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene?
The canonical SMILES for 1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene is Cc1cc(Br)cc(C(Br)C(F)(F)F)c1.
What is the InChIKey of 1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene?
The InChIKey is LXSWOIWPNWEMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F3/c1-5-2-6(4-7(10)3-5)8(11)9(12,13)14/h2-4,8H,1H3.
What are the key properties of 1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene?
1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene has a molecular weight of 331.96 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene is sourced from PubChem (CID 130132223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).