1-(3-bromo-2-methylpentyl)-2-fluorobenzene

C12H16BrF — CID 63561092

IUPAC1-(3-bromo-2-methylpentyl)-2-fluorobenzene
SMILESCCC(Br)C(C)Cc1ccccc1F
InChIInChI=1S/C12H16BrF/c1-3-11(13)9(2)8-10-6-4-5-7-12(10)14/h4-7,9,11H,3,8H2,1-2H3
InChIKeyAJGNIEPXBSTXQP-UHFFFAOYSA-N
MW259.16 g/mol
LogP4.18
Rot. Bonds4

About 1-(3-bromo-2-methylpentyl)-2-fluorobenzene

1-(3-bromo-2-methylpentyl)-2-fluorobenzene (PubChem CID 63561092) has the molecular formula C12H16BrF and a molecular weight of 259.16 g/mol. Its IUPAC name is 1-(3-bromo-2-methylpentyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(3-bromo-2-methylpentyl)-2-fluorobenzene
PubChem CID63561092
Molecular FormulaC12H16BrF
Molecular Weight259.16 g/mol
Exact Mass258.04
IUPAC Name1-(3-bromo-2-methylpentyl)-2-fluorobenzene
SMILESCCC(Br)C(C)Cc1ccccc1F
InChIInChI=1S/C12H16BrF/c1-3-11(13)9(2)8-10-6-4-5-7-12(10)14/h4-7,9,11H,3,8H2,1-2H3
InChIKeyAJGNIEPXBSTXQP-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
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

2-(3-bromo-2-methylpentyl)-1,4-difluorobenzene
CID 63560139
1-(2-ethylbutyl)-2-fluorobenzene
CID 139973427
1-[2-(bromomethyl)butyl]-2-fluorobenzene
CID 66041853
3-[(2-fluorophenyl)methyl]pentan-2-amine
CID 60999151
1-fluoro-2-[2-[1-(2-fluorophenyl)butan-2-yldisulfanyl]butyl]benzene
CID 87128788
1-fluoro-2-[2-(4-fluorophenyl)butyl]benzene
CID 174779552
2-fluoro-4-(2-fluorophenyl)-3-methylbutanoic acid
CID 114832240
2-[1-bromo-2-(2-fluorophenyl)ethyl]-1,3-difluorobenzene
CID 55224470
N-[(2R)-butan-2-yl]-2-(2-fluorophenyl)acetamide
CID 94102090
1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene
CID 63440261
1-(4-butan-2-ylphenyl)-2-(2-fluorophenyl)ethanol
CID 63425921
2-(3-bromo-2-methylpentyl)-1,4-dimethylbenzene
CID 63559949

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylpentyl)-2-fluorobenzene?
The IUPAC name of 1-(3-bromo-2-methylpentyl)-2-fluorobenzene (CID 63561092) is 1-(3-bromo-2-methylpentyl)-2-fluorobenzene.
What is the SMILES notation for 1-(3-bromo-2-methylpentyl)-2-fluorobenzene?
The canonical SMILES for 1-(3-bromo-2-methylpentyl)-2-fluorobenzene is CCC(Br)C(C)Cc1ccccc1F.
What is the InChIKey of 1-(3-bromo-2-methylpentyl)-2-fluorobenzene?
The InChIKey is AJGNIEPXBSTXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF/c1-3-11(13)9(2)8-10-6-4-5-7-12(10)14/h4-7,9,11H,3,8H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylpentyl)-2-fluorobenzene?
1-(3-bromo-2-methylpentyl)-2-fluorobenzene has a molecular weight of 259.16 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylpentyl)-2-fluorobenzene is sourced from PubChem (CID 63561092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).