4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene

C9H9BrClF — CID 82973231

IUPAC4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene
SMILESCC(CCl)c1ccc(Br)cc1F
InChIInChI=1S/C9H9BrClF/c1-6(5-11)8-3-2-7(10)4-9(8)12/h2-4,6H,5H2,1H3
InChIKeyDIAIITYIOUCYPM-UHFFFAOYSA-N
MW251.53 g/mol
LogP3.93
Rot. Bonds2

About 4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene

4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene (PubChem CID 82973231) has the molecular formula C9H9BrClF and a molecular weight of 251.53 g/mol. Its IUPAC name is 4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene
PubChem CID82973231
Molecular FormulaC9H9BrClF
Molecular Weight251.53 g/mol
Exact Mass249.96
IUPAC Name4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene
SMILESCC(CCl)c1ccc(Br)cc1F
InChIInChI=1S/C9H9BrClF/c1-6(5-11)8-3-2-7(10)4-9(8)12/h2-4,6H,5H2,1H3
InChIKeyDIAIITYIOUCYPM-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromo-2-fluorophenyl)butan-1-amine
CID 117367048
4-bromo-2-fluoro-1-propan-2-ylbenzene
CID 21051092
(1R)-1-(4-bromo-2-fluorophenyl)-2-chloroethanol
CID 83001577
(1S)-1-(4-bromo-2-fluorophenyl)-2-methylpropan-1-ol
CID 129371245
2-(5-bromo-2-fluorophenyl)propan-1-ol
CID 82972861
1-(4-bromo-2-fluorophenyl)ethane-1,2-diol
CID 82713520
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,2-difluoroethanamine
CID 82964200
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220
4-bromo-1-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-fluorobenzene
CID 55224629
1-(4-bromo-2-fluorophenyl)-2-(4-propan-2-ylphenyl)ethanamine
CID 114906232
1-(4-bromo-2-fluorophenyl)-2-methylpentan-1-amine
CID 107893441
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylbutan-1-amine
CID 82961496

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene?
The IUPAC name of 4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene (CID 82973231) is 4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene is CC(CCl)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene?
The InChIKey is DIAIITYIOUCYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClF/c1-6(5-11)8-3-2-7(10)4-9(8)12/h2-4,6H,5H2,1H3.
What are the key properties of 4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene?
4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene has a molecular weight of 251.53 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(1-chloropropan-2-yl)-2-fluorobenzene is sourced from PubChem (CID 82973231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).