1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene

C12H16BrF — CID 66041241

IUPAC1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene
SMILESCC(C)C(CBr)Cc1ccc(F)cc1
InChIInChI=1S/C12H16BrF/c1-9(2)11(8-13)7-10-3-5-12(14)6-4-10/h3-6,9,11H,7-8H2,1-2H3
InChIKeyQGXRIKGWCNCCSQ-UHFFFAOYSA-N
MW259.16 g/mol
LogP4.04
Rot. Bonds4

About 1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene

1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene (PubChem CID 66041241) has the molecular formula C12H16BrF and a molecular weight of 259.16 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene
PubChem CID66041241
Molecular FormulaC12H16BrF
Molecular Weight259.16 g/mol
Exact Mass258.04
IUPAC Name1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene
SMILESCC(C)C(CBr)Cc1ccc(F)cc1
InChIInChI=1S/C12H16BrF/c1-9(2)11(8-13)7-10-3-5-12(14)6-4-10/h3-6,9,11H,7-8H2,1-2H3
InChIKeyQGXRIKGWCNCCSQ-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-3-methylbutyl]-4-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-[2-(bromomethyl)-5-methoxy-3-methylpentyl]-4-fluorobenzene
CID 116500323
4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one
CID 165032071
1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene
CID 114349908
1-[3-bromo-2-(bromomethyl)propyl]-4-fluorobenzene
CID 79452753
1-[1-bromo-3-(4-fluorophenyl)propan-2-yl]-4-fluorobenzene
CID 79435525
3-[(4-fluorophenyl)methyl]-N-methylpentan-2-amine
CID 61000357
[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-trimethylsilane
CID 106324188
1-(4-fluorophenyl)-4-methyl-3-propan-2-ylpentan-2-amine
CID 114282016
1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene
CID 114862007
1-fluoro-4-(2-methylpropyl)benzene;2-methylpropylbenzene
CID 145233135
3-(4-fluorophenyl)-2-methylpropane-1-thiol
CID 83930913
1-(3-chloro-2-methylpropyl)-4-fluorobenzene
CID 64666750

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene (CID 66041241) is 1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene is CC(C)C(CBr)Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene?
The InChIKey is QGXRIKGWCNCCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF/c1-9(2)11(8-13)7-10-3-5-12(14)6-4-10/h3-6,9,11H,7-8H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene?
1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene has a molecular weight of 259.16 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene is sourced from PubChem (CID 66041241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).