1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene

C12H16BrF — CID 63543994

IUPAC1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene
SMILESCC(C)(C)C(Br)Cc1cccc(F)c1
InChIInChI=1S/C12H16BrF/c1-12(2,3)11(13)8-9-5-4-6-10(14)7-9/h4-7,11H,8H2,1-3H3
InChIKeyDZSNQHFAKUXGET-UHFFFAOYSA-N
MW259.16 g/mol
LogP4.18
Rot. Bonds2

About 1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene

1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene (PubChem CID 63543994) has the molecular formula C12H16BrF and a molecular weight of 259.16 g/mol. Its IUPAC name is 1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene.

Molecular Properties

Compound Name1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene
PubChem CID63543994
Molecular FormulaC12H16BrF
Molecular Weight259.16 g/mol
Exact Mass258.04
IUPAC Name1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene
SMILESCC(C)(C)C(Br)Cc1cccc(F)c1
InChIInChI=1S/C12H16BrF/c1-12(2,3)11(13)8-9-5-4-6-10(14)7-9/h4-7,11H,8H2,1-3H3
InChIKeyDZSNQHFAKUXGET-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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

1-(2,2-dibromoethyl)-3-fluorobenzene
CID 89414969
1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene
CID 63439710
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
1-(3-bromo-2-ethylbutyl)-3-fluorobenzene
CID 63471794
[1-(3-fluorophenyl)-3,3-dimethylpentan-2-yl]hydrazine
CID 105286476
1-(2-ethyl-3-methylbutyl)-3-fluorobenzene
CID 139973435
1-(3-fluorophenyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116712981
1-fluoro-3-[(2S)-2-methylbutyl]benzene
CID 125477231
2-[(3-fluorophenyl)methyl]-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 83138561
2-bromo-3-(3-fluorophenyl)propanamide
CID 104512961
2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene
CID 63543671
1-(3-fluorophenyl)-5,5-dimethylhexan-2-amine
CID 62602141

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene?
The IUPAC name of 1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene (CID 63543994) is 1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene.
What is the SMILES notation for 1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene?
The canonical SMILES for 1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene is CC(C)(C)C(Br)Cc1cccc(F)c1.
What is the InChIKey of 1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene?
The InChIKey is DZSNQHFAKUXGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF/c1-12(2,3)11(13)8-9-5-4-6-10(14)7-9/h4-7,11H,8H2,1-3H3.
What are the key properties of 1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene?
1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene has a molecular weight of 259.16 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene is sourced from PubChem (CID 63543994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).