1,3,5-tris(4-chlorobutyl)benzene

C18H27Cl3 — CID 134887836

IUPAC1,3,5-tris(4-chlorobutyl)benzene
SMILESClCCCCc1cc(CCCCCl)cc(CCCCCl)c1
InChIInChI=1S/C18H27Cl3/c19-10-4-1-7-16-13-17(8-2-5-11-20)15-18(14-16)9-3-6-12-21/h13-15H,1-12H2
InChIKeyULVROHUZQKWALU-UHFFFAOYSA-N
MW349.77 g/mol
LogP6.37
Rot. Bonds12

About 1,3,5-tris(4-chlorobutyl)benzene

1,3,5-tris(4-chlorobutyl)benzene (PubChem CID 134887836) has the molecular formula C18H27Cl3 and a molecular weight of 349.77 g/mol. Its IUPAC name is 1,3,5-tris(4-chlorobutyl)benzene.

Molecular Properties

Compound Name1,3,5-tris(4-chlorobutyl)benzene
PubChem CID134887836
Molecular FormulaC18H27Cl3
Molecular Weight349.77 g/mol
Exact Mass348.12
IUPAC Name1,3,5-tris(4-chlorobutyl)benzene
SMILESClCCCCc1cc(CCCCCl)cc(CCCCCl)c1
InChIInChI=1S/C18H27Cl3/c19-10-4-1-7-16-13-17(8-2-5-11-20)15-18(14-16)9-3-6-12-21/h13-15H,1-12H2
InChIKeyULVROHUZQKWALU-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.77
LogP ≤ 56.37
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'}

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Related Compounds

Benzal chloride
CID 7411
1-Chloro-2-phenylethane
CID 231496
1,2-Bis(chloromethyl)benzene
CID 11919
alpha,alpha'-Dichloro-p-xylene
CID 12171
Chlorodiphenylmethane
CID 7035
Benzene, 1,3-bis(chloromethyl)-
CID 12275
Neophyl chloride
CID 68191
2,5-Bis(chloromethyl)-p-xylene
CID 80530
Xylylene dichloride
CID 22061591
1,3-Bis(trichloromethyl)benzene
CID 13434
p-Vinylbenzyl chloride
CID 74126
(3-Chloropropyl)benzene
CID 7706

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(4-chlorobutyl)benzene?
The IUPAC name of 1,3,5-tris(4-chlorobutyl)benzene (CID 134887836) is 1,3,5-tris(4-chlorobutyl)benzene.
What is the SMILES notation for 1,3,5-tris(4-chlorobutyl)benzene?
The canonical SMILES for 1,3,5-tris(4-chlorobutyl)benzene is ClCCCCc1cc(CCCCCl)cc(CCCCCl)c1.
What is the InChIKey of 1,3,5-tris(4-chlorobutyl)benzene?
The InChIKey is ULVROHUZQKWALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl3/c19-10-4-1-7-16-13-17(8-2-5-11-20)15-18(14-16)9-3-6-12-21/h13-15H,1-12H2.
What are the key properties of 1,3,5-tris(4-chlorobutyl)benzene?
1,3,5-tris(4-chlorobutyl)benzene has a molecular weight of 349.77 g/mol, XLogP of 6.37, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(4-chlorobutyl)benzene is sourced from PubChem (CID 134887836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).