1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene

C13H18BrCl — CID 107893281

IUPAC1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene
SMILESCCCC(C)C(CCl)c1cccc(Br)c1
InChIInChI=1S/C13H18BrCl/c1-3-5-10(2)13(9-15)11-6-4-7-12(14)8-11/h4,6-8,10,13H,3,5,9H2,1-2H3
InChIKeyBFUWZFRYWSJIGN-UHFFFAOYSA-N
MW289.64 g/mol
LogP5.21
Rot. Bonds5

About 1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene

1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene (PubChem CID 107893281) has the molecular formula C13H18BrCl and a molecular weight of 289.64 g/mol. Its IUPAC name is 1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene
PubChem CID107893281
Molecular FormulaC13H18BrCl
Molecular Weight289.64 g/mol
Exact Mass288.03
IUPAC Name1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene
SMILESCCCC(C)C(CCl)c1cccc(Br)c1
InChIInChI=1S/C13H18BrCl/c1-3-5-10(2)13(9-15)11-6-4-7-12(14)8-11/h4,6-8,10,13H,3,5,9H2,1-2H3
InChIKeyBFUWZFRYWSJIGN-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.64
LogP ≤ 55.21
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-bromophenyl)-3-methyl-N-(2-methylpropyl)hexan-1-amine
CID 107887110
1-chloro-4-(1-chloro-3-methylhexan-2-yl)benzene
CID 107893267
1-(3-bromophenyl)butan-1-ol
CID 18417756
1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene
CID 79433004
2-(3-bromophenyl)-N-methylhexan-3-amine
CID 83051942
[2-(3-bromophenyl)-3-chloropropyl]-trimethylsilane
CID 106324242
N-[1-(3-bromophenyl)ethyl]hexan-3-amine
CID 63477251
1-amino-2-(3-bromophenyl)-4-methylhexan-3-ol
CID 65187712
1-bromo-3-(1-fluoroethyl)benzene;ethane
CID 143612621
1-bromo-3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]benzene
CID 112592474
1-(3-bromophenyl)hexan-1-amine
CID 62602572
2-(3-fluorophenyl)-3-methylhexan-1-ol
CID 107894996

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene?
The IUPAC name of 1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene (CID 107893281) is 1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene.
What is the SMILES notation for 1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene?
The canonical SMILES for 1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene is CCCC(C)C(CCl)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene?
The InChIKey is BFUWZFRYWSJIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrCl/c1-3-5-10(2)13(9-15)11-6-4-7-12(14)8-11/h4,6-8,10,13H,3,5,9H2,1-2H3.
What are the key properties of 1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene?
1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene has a molecular weight of 289.64 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1-chloro-3-methylhexan-2-yl)benzene is sourced from PubChem (CID 107893281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).