1-[2-(bromomethyl)octyl]-3-chlorobenzene

C15H22BrCl — CID 66042522

IUPAC1-[2-(bromomethyl)octyl]-3-chlorobenzene
SMILESCCCCCCC(CBr)Cc1cccc(Cl)c1
InChIInChI=1S/C15H22BrCl/c1-2-3-4-5-7-14(12-16)10-13-8-6-9-15(17)11-13/h6,8-9,11,14H,2-5,7,10,12H2,1H3
InChIKeySNSSUBFWVVFUQA-UHFFFAOYSA-N
MW317.70 g/mol
LogP5.86
Rot. Bonds8

About 1-[2-(bromomethyl)octyl]-3-chlorobenzene

1-[2-(bromomethyl)octyl]-3-chlorobenzene (PubChem CID 66042522) has the molecular formula C15H22BrCl and a molecular weight of 317.70 g/mol. Its IUPAC name is 1-[2-(bromomethyl)octyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)octyl]-3-chlorobenzene
PubChem CID66042522
Molecular FormulaC15H22BrCl
Molecular Weight317.70 g/mol
Exact Mass316.06
IUPAC Name1-[2-(bromomethyl)octyl]-3-chlorobenzene
SMILESCCCCCCC(CBr)Cc1cccc(Cl)c1
InChIInChI=1S/C15H22BrCl/c1-2-3-4-5-7-14(12-16)10-13-8-6-9-15(17)11-13/h6,8-9,11,14H,2-5,7,10,12H2,1H3
InChIKeySNSSUBFWVVFUQA-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.70
LogP ≤ 55.86
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-[2-(bromomethyl)octyl]-3-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-chloro-3-[2-(chloromethyl)octyl]benzene
CID 66047919
1-[2-(bromomethyl)nonyl]-3-methylbenzene
CID 66041904
1-[2-(bromomethyl)octyl]-3-methylbenzene
CID 66040903
1-[2-(bromomethyl)decyl]-3-methylbenzene
CID 66043712
1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene
CID 66040719
1-chloro-3-(2-chloroheptyl)benzene
CID 63544270
N-[2-[(3-chlorophenyl)methyl]octyl]cyclopropanamine
CID 63521924
1-(3-chlorophenyl)-N-methyldodecan-2-amine
CID 63412373
1-(3-chlorophenyl)-N-ethyldecan-2-amine
CID 63412164
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
1-bromo-4-[2-(bromomethyl)decyl]benzene
CID 66042495
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)octyl]-3-chlorobenzene?
The IUPAC name of 1-[2-(bromomethyl)octyl]-3-chlorobenzene (CID 66042522) is 1-[2-(bromomethyl)octyl]-3-chlorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)octyl]-3-chlorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)octyl]-3-chlorobenzene is CCCCCCC(CBr)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(bromomethyl)octyl]-3-chlorobenzene?
The InChIKey is SNSSUBFWVVFUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrCl/c1-2-3-4-5-7-14(12-16)10-13-8-6-9-15(17)11-13/h6,8-9,11,14H,2-5,7,10,12H2,1H3.
What are the key properties of 1-[2-(bromomethyl)octyl]-3-chlorobenzene?
1-[2-(bromomethyl)octyl]-3-chlorobenzene has a molecular weight of 317.70 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)octyl]-3-chlorobenzene is sourced from PubChem (CID 66042522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).