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

C9H9Br2F — CID 171643436

IUPAC1-bromo-4-(1-bromoethyl)-3-fluoro-2-methylbenzene
SMILESCc1c(Br)ccc(C(C)Br)c1F
InChIInChI=1S/C9H9Br2F/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,6H,1-2H3
InChIKeyDZCFJEOHABINLW-UHFFFAOYSA-N
MW295.98 g/mol
LogP4.35
Rot. Bonds1

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

1-bromo-4-(1-bromoethyl)-3-fluoro-2-methylbenzene (PubChem CID 171643436) has the molecular formula C9H9Br2F and a molecular weight of 295.98 g/mol. Its IUPAC name is 1-bromo-4-(1-bromoethyl)-3-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-(1-bromoethyl)-3-fluoro-2-methylbenzene
PubChem CID171643436
Molecular FormulaC9H9Br2F
Molecular Weight295.98 g/mol
Exact Mass293.91
IUPAC Name1-bromo-4-(1-bromoethyl)-3-fluoro-2-methylbenzene
SMILESCc1c(Br)ccc(C(C)Br)c1F
InChIInChI=1S/C9H9Br2F/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,6H,1-2H3
InChIKeyDZCFJEOHABINLW-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-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene
CID 174526673
5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene
CID 130140651
4-bromo-2-fluoro-3-methylbenzaldehyde
CID 99769903
2-(4-bromo-2-fluoro-3-methylphenyl)ethanol
CID 117337325
2-amino-1-(4-bromo-2,3-difluorophenyl)propan-1-ol
CID 164658455
1-(2,4-difluoro-3-methylphenyl)ethanol
CID 84654323
1-(2,4-difluoro-3-methylphenyl)ethanethiol
CID 155399048
1-(1-bromoethyl)-4-ethyl-2,3-dimethylbenzene
CID 174819703
4-bromo-2-fluoro-N-hydroxy-3-methylbenzamide
CID 131110604
(4-bromo-2-chloro-3-methylphenyl)methanediol
CID 170134211
2-bromo-4-fluoro-3-methyl-5-propan-2-ylpyridine
CID 170074400
1-bromo-4-chloro-2-fluoro-3-methylbenzene
CID 13340108

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-bromoethyl)-3-fluoro-2-methylbenzene?
The IUPAC name of 1-bromo-4-(1-bromoethyl)-3-fluoro-2-methylbenzene (CID 171643436) is 1-bromo-4-(1-bromoethyl)-3-fluoro-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-(1-bromoethyl)-3-fluoro-2-methylbenzene?
The canonical SMILES for 1-bromo-4-(1-bromoethyl)-3-fluoro-2-methylbenzene is Cc1c(Br)ccc(C(C)Br)c1F.
What is the InChIKey of 1-bromo-4-(1-bromoethyl)-3-fluoro-2-methylbenzene?
The InChIKey is DZCFJEOHABINLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2F/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,6H,1-2H3.
What are the key properties of 1-bromo-4-(1-bromoethyl)-3-fluoro-2-methylbenzene?
1-bromo-4-(1-bromoethyl)-3-fluoro-2-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 1-bromo-4-(1-bromoethyl)-3-fluoro-2-methylbenzene is sourced from PubChem (CID 171643436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).