1-bromo-3-(1-bromoheptan-2-yl)benzene

C13H18Br2 — CID 79433772

IUPAC1-bromo-3-(1-bromoheptan-2-yl)benzene
SMILESCCCCCC(CBr)c1cccc(Br)c1
InChIInChI=1S/C13H18Br2/c1-2-3-4-6-12(10-14)11-7-5-8-13(15)9-11/h5,7-9,12H,2-4,6,10H2,1H3
InChIKeyZLCSUBVGEDKQGG-UHFFFAOYSA-N
MW334.09 g/mol
LogP5.51
Rot. Bonds6

About 1-bromo-3-(1-bromoheptan-2-yl)benzene

1-bromo-3-(1-bromoheptan-2-yl)benzene (PubChem CID 79433772) has the molecular formula C13H18Br2 and a molecular weight of 334.09 g/mol. Its IUPAC name is 1-bromo-3-(1-bromoheptan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-3-(1-bromoheptan-2-yl)benzene
PubChem CID79433772
Molecular FormulaC13H18Br2
Molecular Weight334.09 g/mol
Exact Mass331.98
IUPAC Name1-bromo-3-(1-bromoheptan-2-yl)benzene
SMILESCCCCCC(CBr)c1cccc(Br)c1
InChIInChI=1S/C13H18Br2/c1-2-3-4-6-12(10-14)11-7-5-8-13(15)9-11/h5,7-9,12H,2-4,6,10H2,1H3
InChIKeyZLCSUBVGEDKQGG-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.09
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromo-3-(1-bromoheptan-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromophenyl)hexan-1-amine
CID 62602572
1-bromododecan-2-ylbenzene
CID 66043461
1-(3-bromophenyl)heptan-1-amine
CID 62602381
1-(3-bromophenyl)tridecan-1-amine
CID 63412351
1-bromo-4-(1-bromodecan-2-yl)benzene
CID 79434996
N-[1-(3-bromophenyl)ethyl]octan-2-amine
CID 43673255
1-bromo-3-(2-bromo-1-heptoxyethyl)benzene
CID 63474762
1-(3-bromophenyl)-N-propyldecan-1-amine
CID 63413098
1-bromo-3-[1-bromo-4-(4-bromophenoxy)butan-2-yl]benzene
CID 79430050
1-(3-bromophenyl)-2-(heptan-2-ylamino)ethanol
CID 60734300
1-bromo-3-hept-1-yn-4-ylbenzene
CID 83924032
1-[3-bromo-2-(3-bromophenyl)propyl]-3,5-dimethylbenzene
CID 79430352

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1-bromoheptan-2-yl)benzene?
The IUPAC name of 1-bromo-3-(1-bromoheptan-2-yl)benzene (CID 79433772) is 1-bromo-3-(1-bromoheptan-2-yl)benzene.
What is the SMILES notation for 1-bromo-3-(1-bromoheptan-2-yl)benzene?
The canonical SMILES for 1-bromo-3-(1-bromoheptan-2-yl)benzene is CCCCCC(CBr)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(1-bromoheptan-2-yl)benzene?
The InChIKey is ZLCSUBVGEDKQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2/c1-2-3-4-6-12(10-14)11-7-5-8-13(15)9-11/h5,7-9,12H,2-4,6,10H2,1H3.
What are the key properties of 1-bromo-3-(1-bromoheptan-2-yl)benzene?
1-bromo-3-(1-bromoheptan-2-yl)benzene has a molecular weight of 334.09 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1-bromoheptan-2-yl)benzene is sourced from PubChem (CID 79433772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).