2-(3-bromohexyl)-1,3-dichlorobenzene

C12H15BrCl2 — CID 63471801

IUPAC2-(3-bromohexyl)-1,3-dichlorobenzene
SMILESCCCC(Br)CCc1c(Cl)cccc1Cl
InChIInChI=1S/C12H15BrCl2/c1-2-4-9(13)7-8-10-11(14)5-3-6-12(10)15/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyRPKFHHFWSVUUMN-UHFFFAOYSA-N
MW310.06 g/mol
LogP5.49
Rot. Bonds5

About 2-(3-bromohexyl)-1,3-dichlorobenzene

2-(3-bromohexyl)-1,3-dichlorobenzene (PubChem CID 63471801) has the molecular formula C12H15BrCl2 and a molecular weight of 310.06 g/mol. Its IUPAC name is 2-(3-bromohexyl)-1,3-dichlorobenzene.

Molecular Properties

Compound Name2-(3-bromohexyl)-1,3-dichlorobenzene
PubChem CID63471801
Molecular FormulaC12H15BrCl2
Molecular Weight310.06 g/mol
Exact Mass307.97
IUPAC Name2-(3-bromohexyl)-1,3-dichlorobenzene
SMILESCCCC(Br)CCc1c(Cl)cccc1Cl
InChIInChI=1S/C12H15BrCl2/c1-2-4-9(13)7-8-10-11(14)5-3-6-12(10)15/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyRPKFHHFWSVUUMN-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.06
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(3-bromohexyl)-1,3-dichlorobenzene 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-(2,6-dichlorophenyl)hexan-3-amine
CID 43175876
4-amino-1-(2,6-dichlorophenyl)heptan-3-ol
CID 83924985
2-(4-bromopentyl)-1,3-dichlorobenzene
CID 64509594
3-chloro-2-propylphenol
CID 15747295
1,3-dichloro-2-(4-chlorohexyl)benzene
CID 64506411
2-(4-bromoheptyl)-1,3-difluorobenzene
CID 114934494
3-(2,6-dichlorophenyl)-N-pentan-2-ylpropanamide
CID 133225006
2-(4-bromohexyl)-1-chloro-3-fluorobenzene
CID 64507407
1-(2,6-dichlorophenyl)butan-1-amine
CID 112693515
(1S)-1-(2,6-dichlorophenyl)butan-1-amine
CID 130714755
1-(3-bromohexyl)-4-phenylbenzene
CID 65456285
4-amino-1-(2,6-dichlorophenyl)pentan-3-ol
CID 83924979

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromohexyl)-1,3-dichlorobenzene?
The IUPAC name of 2-(3-bromohexyl)-1,3-dichlorobenzene (CID 63471801) is 2-(3-bromohexyl)-1,3-dichlorobenzene.
What is the SMILES notation for 2-(3-bromohexyl)-1,3-dichlorobenzene?
The canonical SMILES for 2-(3-bromohexyl)-1,3-dichlorobenzene is CCCC(Br)CCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-(3-bromohexyl)-1,3-dichlorobenzene?
The InChIKey is RPKFHHFWSVUUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrCl2/c1-2-4-9(13)7-8-10-11(14)5-3-6-12(10)15/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of 2-(3-bromohexyl)-1,3-dichlorobenzene?
2-(3-bromohexyl)-1,3-dichlorobenzene has a molecular weight of 310.06 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromohexyl)-1,3-dichlorobenzene is sourced from PubChem (CID 63471801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).