1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene

C11H13BrClF — CID 102858323

IUPAC1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene
SMILESCC(Br)C(C)Cc1cccc(Cl)c1F
InChIInChI=1S/C11H13BrClF/c1-7(8(2)12)6-9-4-3-5-10(13)11(9)14/h3-5,7-8H,6H2,1-2H3
InChIKeyPPHKDAZQKOMYHW-UHFFFAOYSA-N
MW279.58 g/mol
LogP4.44
Rot. Bonds3

About 1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene

1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene (PubChem CID 102858323) has the molecular formula C11H13BrClF and a molecular weight of 279.58 g/mol. Its IUPAC name is 1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene
PubChem CID102858323
Molecular FormulaC11H13BrClF
Molecular Weight279.58 g/mol
Exact Mass277.99
IUPAC Name1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene
SMILESCC(Br)C(C)Cc1cccc(Cl)c1F
InChIInChI=1S/C11H13BrClF/c1-7(8(2)12)6-9-4-3-5-10(13)11(9)14/h3-5,7-8H,6H2,1-2H3
InChIKeyPPHKDAZQKOMYHW-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.58
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-2-methylbutyl)-3-chloro-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

1-(3-bromo-2-methylpropyl)-3-chloro-2-fluorobenzene
CID 102863780
1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 82803053
1-(3-chloro-2-fluorophenyl)-3-methylbutan-2-amine
CID 82805455
1-(3-chloro-2-fluorophenyl)butane-2,3-diol
CID 103452798
1-chloro-3-(4-chloro-2-methylpentyl)-2-fluorobenzene
CID 102862274
2-bromo-3-(3-chloro-2-fluorophenyl)propanamide
CID 104513002
1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-ol
CID 82802177
1-(3-chloro-2-fluorophenyl)pentane-2,3-diol
CID 103454687
1-(3-chloro-2-fluorophenyl)-6-methylheptan-2-ol
CID 83160800
2-(3-chloro-2-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanol
CID 102857380
1-(3-chloro-2-fluorophenyl)-4,6-dimethylheptan-2-ol
CID 114200749
1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 102857611

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene?
The IUPAC name of 1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene (CID 102858323) is 1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene.
What is the SMILES notation for 1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene?
The canonical SMILES for 1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene is CC(Br)C(C)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene?
The InChIKey is PPHKDAZQKOMYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClF/c1-7(8(2)12)6-9-4-3-5-10(13)11(9)14/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene?
1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene has a molecular weight of 279.58 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylbutyl)-3-chloro-2-fluorobenzene is sourced from PubChem (CID 102858323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).