1-(1-bromoheptyl)-4-chlorobenzene

C13H18BrCl — CID 114753552

IUPAC1-(1-bromoheptyl)-4-chlorobenzene
SMILESCCCCCCC(Br)c1ccc(Cl)cc1
InChIInChI=1S/C13H18BrCl/c1-2-3-4-5-6-13(14)11-7-9-12(15)10-8-11/h7-10,13H,2-6H2,1H3
InChIKeyPRKZUVLKBKWYLB-UHFFFAOYSA-N
MW289.64 g/mol
LogP5.75
Rot. Bonds6

About 1-(1-bromoheptyl)-4-chlorobenzene

1-(1-bromoheptyl)-4-chlorobenzene (PubChem CID 114753552) has the molecular formula C13H18BrCl and a molecular weight of 289.64 g/mol. Its IUPAC name is 1-(1-bromoheptyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(1-bromoheptyl)-4-chlorobenzene
PubChem CID114753552
Molecular FormulaC13H18BrCl
Molecular Weight289.64 g/mol
Exact Mass288.03
IUPAC Name1-(1-bromoheptyl)-4-chlorobenzene
SMILESCCCCCCC(Br)c1ccc(Cl)cc1
InChIInChI=1S/C13H18BrCl/c1-2-3-4-5-6-13(14)11-7-9-12(15)10-8-11/h7-10,13H,2-6H2,1H3
InChIKeyPRKZUVLKBKWYLB-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.64
LogP ≤ 55.75
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-(1-bromoheptyl)-4-chlorobenzene 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-(1-bromodecyl)-4-propan-2-ylbenzene
CID 65426216
1-(1-bromooctyl)-4-methylbenzene
CID 63437569
1-(1-bromododecyl)-4-fluorobenzene
CID 65427740
1-(1-bromoheptyl)-4-butylbenzene
CID 114753581
1-(1-bromononyl)-4-butan-2-ylbenzene
CID 65426772
1-(1-bromoheptyl)-4-propylbenzene
CID 114753586
1-(1-bromodecyl)-2,4-dichlorobenzene
CID 65427160
1-chloro-4-(1-chlorooctyl)benzene
CID 63429176
(1R)-1-(4-chlorophenyl)heptan-1-ol
CID 94505087
(1R)-1-(4-chlorophenyl)undecan-1-ol
CID 98483140
1-(1-bromohexyl)-4-ethylbenzene
CID 63440069
1-(1-bromohexyl)-4-fluorobenzene
CID 63439344

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoheptyl)-4-chlorobenzene?
The IUPAC name of 1-(1-bromoheptyl)-4-chlorobenzene (CID 114753552) is 1-(1-bromoheptyl)-4-chlorobenzene.
What is the SMILES notation for 1-(1-bromoheptyl)-4-chlorobenzene?
The canonical SMILES for 1-(1-bromoheptyl)-4-chlorobenzene is CCCCCCC(Br)c1ccc(Cl)cc1.
What is the InChIKey of 1-(1-bromoheptyl)-4-chlorobenzene?
The InChIKey is PRKZUVLKBKWYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrCl/c1-2-3-4-5-6-13(14)11-7-9-12(15)10-8-11/h7-10,13H,2-6H2,1H3.
What are the key properties of 1-(1-bromoheptyl)-4-chlorobenzene?
1-(1-bromoheptyl)-4-chlorobenzene has a molecular weight of 289.64 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoheptyl)-4-chlorobenzene is sourced from PubChem (CID 114753552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).