1-bromo-4-(4-bromohexan-3-yl)benzene

C12H16Br2 — CID 79307100

IUPAC1-bromo-4-(4-bromohexan-3-yl)benzene
SMILESCCC(Br)C(CC)c1ccc(Br)cc1
InChIInChI=1S/C12H16Br2/c1-3-11(12(14)4-2)9-5-7-10(13)8-6-9/h5-8,11-12H,3-4H2,1-2H3
InChIKeyMPOUHKGEPFOOMF-UHFFFAOYSA-N
MW320.07 g/mol
LogP5.12
Rot. Bonds4

About 1-bromo-4-(4-bromohexan-3-yl)benzene

1-bromo-4-(4-bromohexan-3-yl)benzene (PubChem CID 79307100) has the molecular formula C12H16Br2 and a molecular weight of 320.07 g/mol. Its IUPAC name is 1-bromo-4-(4-bromohexan-3-yl)benzene.

Molecular Properties

Compound Name1-bromo-4-(4-bromohexan-3-yl)benzene
PubChem CID79307100
Molecular FormulaC12H16Br2
Molecular Weight320.07 g/mol
Exact Mass317.96
IUPAC Name1-bromo-4-(4-bromohexan-3-yl)benzene
SMILESCCC(Br)C(CC)c1ccc(Br)cc1
InChIInChI=1S/C12H16Br2/c1-3-11(12(14)4-2)9-5-7-10(13)8-6-9/h5-8,11-12H,3-4H2,1-2H3
InChIKeyMPOUHKGEPFOOMF-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.07
LogP ≤ 55.12
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-bromo-4-[(1R,2S)-1-ethyl-2-(4-methoxyphenyl)butyl]benzene
CID 125465303
[(1S)-1-(4-bromophenyl)propyl]azanium
CID 7127716
1-(4-bromophenyl)propane-1-thiol
CID 43124141
1-bromo-4-(1-chloropropyl)benzene
CID 43114960
1-amino-2-(4-bromophenyl)-4-ethylhexan-3-ol
CID 65186016
(2R)-2-(4-bromophenyl)butan-1-ol
CID 59315157
(1R)-1-(4-bromophenyl)-2-methylbutan-1-amine
CID 131011695
1-amino-2-(4-bromophenyl)-5-methylheptan-3-ol
CID 114877278
3,5-dibromo-N-[1-(4-bromophenyl)propyl]benzamide
CID 107980228
1-bromo-4-(1-chloro-3-methylpentyl)benzene
CID 114875996
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-bromohexan-3-yl)benzene?
The IUPAC name of 1-bromo-4-(4-bromohexan-3-yl)benzene (CID 79307100) is 1-bromo-4-(4-bromohexan-3-yl)benzene.
What is the SMILES notation for 1-bromo-4-(4-bromohexan-3-yl)benzene?
The canonical SMILES for 1-bromo-4-(4-bromohexan-3-yl)benzene is CCC(Br)C(CC)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(4-bromohexan-3-yl)benzene?
The InChIKey is MPOUHKGEPFOOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2/c1-3-11(12(14)4-2)9-5-7-10(13)8-6-9/h5-8,11-12H,3-4H2,1-2H3.
What are the key properties of 1-bromo-4-(4-bromohexan-3-yl)benzene?
1-bromo-4-(4-bromohexan-3-yl)benzene has a molecular weight of 320.07 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-bromohexan-3-yl)benzene is sourced from PubChem (CID 79307100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).