1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene

C12H16BrF — CID 175615022

IUPAC1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene
SMILESCCC(C)(C)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C12H16BrF/c1-4-12(2,3)8-9-5-6-10(13)11(14)7-9/h5-7H,4,8H2,1-3H3
InChIKeyHXNFJMNTWPAOAV-UHFFFAOYSA-N
MW259.16 g/mol
LogP4.57
Rot. Bonds3

About 1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene

1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene (PubChem CID 175615022) has the molecular formula C12H16BrF and a molecular weight of 259.16 g/mol. Its IUPAC name is 1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene
PubChem CID175615022
Molecular FormulaC12H16BrF
Molecular Weight259.16 g/mol
Exact Mass258.04
IUPAC Name1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene
SMILESCCC(C)(C)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C12H16BrF/c1-4-12(2,3)8-9-5-6-10(13)11(14)7-9/h5-7H,4,8H2,1-3H3
InChIKeyHXNFJMNTWPAOAV-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-bromo-4-(2,2-dimethylpropyl)-2-fluorobenzene
CID 168841969
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1-(2,2-dimethylbutyl)-4-fluorobenzene;ethane
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N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
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1-[(4-bromo-3-fluorophenyl)methylamino]-2-methylpentan-2-ol
CID 103773692
2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol
CID 79672182
1-bromo-2-fluoro-4-(4-propylphenyl)benzene
CID 19917644
N-[(4-bromo-3-fluorophenyl)methyl]-N-methylethanamine
CID 130683573
4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 81022999
2-(4-bromo-3-fluorophenyl)ethanamine
CID 66915310
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylbut-3-yn-2-amine
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N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103698815

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene?
The IUPAC name of 1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene (CID 175615022) is 1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene is CCC(C)(C)Cc1ccc(Br)c(F)c1.
What is the InChIKey of 1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene?
The InChIKey is HXNFJMNTWPAOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF/c1-4-12(2,3)8-9-5-6-10(13)11(14)7-9/h5-7H,4,8H2,1-3H3.
What are the key properties of 1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene?
1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene has a molecular weight of 259.16 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2,2-dimethylbutyl)-2-fluorobenzene is sourced from PubChem (CID 175615022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).