3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene

C9H9Br2F — CID 130140556

IUPAC3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene
SMILESCc1ccc(F)c(C(C)Br)c1Br
InChIInChI=1S/C9H9Br2F/c1-5-3-4-7(12)8(6(2)10)9(5)11/h3-4,6H,1-2H3
InChIKeyWDNTVJXOLVGITP-UHFFFAOYSA-N
MW295.98 g/mol
LogP4.35
Rot. Bonds1

About 3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene

3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene (PubChem CID 130140556) has the molecular formula C9H9Br2F and a molecular weight of 295.98 g/mol. Its IUPAC name is 3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene
PubChem CID130140556
Molecular FormulaC9H9Br2F
Molecular Weight295.98 g/mol
Exact Mass293.91
IUPAC Name3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene
SMILESCc1ccc(F)c(C(C)Br)c1Br
InChIInChI=1S/C9H9Br2F/c1-5-3-4-7(12)8(6(2)10)9(5)11/h3-4,6H,1-2H3
InChIKeyWDNTVJXOLVGITP-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.98
LogP ≤ 54.35
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-(2-bromo-6-fluoro-3-methylphenyl)-2-(methylamino)ethanol
CID 84710705
2-bromo-3-fluoro-1,4-dimethylbenzene
CID 59160806
2-(2-bromo-3-fluoro-6-methylphenyl)propan-1-amine
CID 117367099
1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 55283283
(2-bromo-3-methylphenyl)-(2,6-difluoro-3-methylphenyl)methanol
CID 107985811
3-bromo-2-(bromomethyl)-1-fluoro-4-methylbenzene
CID 130056287
2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene
CID 54578784
bis(2,6-difluoro-3-methylphenyl)methanamine
CID 105027229
2-(4-bromophenyl)-1-(2,6-difluoro-3-methylphenyl)ethanol
CID 82815992
1-[1-(2-bromo-6-fluoro-3-methylphenyl)cyclopropyl]ethanamine
CID 117432880
1-(2-bromo-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethanone
CID 83409968
(2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)butan-2-amine
CID 154697500

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene?
The IUPAC name of 3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene (CID 130140556) is 3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene.
What is the SMILES notation for 3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene?
The canonical SMILES for 3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene is Cc1ccc(F)c(C(C)Br)c1Br.
What is the InChIKey of 3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene?
The InChIKey is WDNTVJXOLVGITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2F/c1-5-3-4-7(12)8(6(2)10)9(5)11/h3-4,6H,1-2H3.
What are the key properties of 3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene?
3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene has a molecular weight of 295.98 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1-bromoethyl)-1-fluoro-4-methylbenzene is sourced from PubChem (CID 130140556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).