1,2-dichloro-4-(4-chloroheptyl)benzene

C13H17Cl3 — CID 64516622

IUPAC1,2-dichloro-4-(4-chloroheptyl)benzene
SMILESCCCC(Cl)CCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl3/c1-2-4-11(14)6-3-5-10-7-8-12(15)13(16)9-10/h7-9,11H,2-6H2,1H3
InChIKeyVLEPXHRFNFGYIA-UHFFFAOYSA-N
MW279.64 g/mol
LogP5.72
Rot. Bonds6

About 1,2-dichloro-4-(4-chloroheptyl)benzene

1,2-dichloro-4-(4-chloroheptyl)benzene (PubChem CID 64516622) has the molecular formula C13H17Cl3 and a molecular weight of 279.64 g/mol. Its IUPAC name is 1,2-dichloro-4-(4-chloroheptyl)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-(4-chloroheptyl)benzene
PubChem CID64516622
Molecular FormulaC13H17Cl3
Molecular Weight279.64 g/mol
Exact Mass278.04
IUPAC Name1,2-dichloro-4-(4-chloroheptyl)benzene
SMILESCCCC(Cl)CCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl3/c1-2-4-11(14)6-3-5-10-7-8-12(15)13(16)9-10/h7-9,11H,2-6H2,1H3
InChIKeyVLEPXHRFNFGYIA-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.64
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-(4-chloroheptyl)-2-fluorobenzene
CID 107888269
1-(4-chloroheptyl)-4-methylbenzene
CID 64516629
1,2-dichloro-4-(2-chlorononyl)benzene
CID 55223341
2-chloro-4-(4-chlorohexyl)-1-fluorobenzene
CID 103041700
1,2-dichloro-4-(3-chlorobutyl)benzene
CID 63461279
1,2-dichloro-4-(3-chloro-4-methylpentyl)benzene
CID 63460559
2-chloro-1-(4-chloroheptyl)-4-fluorobenzene
CID 64516631
1-(3,4-dichlorophenyl)pentan-3-amine
CID 43370516
1,2-dichloro-4-[2-(chloromethyl)pentyl]benzene
CID 66034318
4-(4-bromo-4-phenylbutyl)-1,2-dichlorobenzene
CID 64506775
2-[(3,4-dichlorophenyl)methyl]pentan-1-ol
CID 66060036
2,4-dibutyl-1-chlorobenzene
CID 18417644

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-(4-chloroheptyl)benzene?
The IUPAC name of 1,2-dichloro-4-(4-chloroheptyl)benzene (CID 64516622) is 1,2-dichloro-4-(4-chloroheptyl)benzene.
What is the SMILES notation for 1,2-dichloro-4-(4-chloroheptyl)benzene?
The canonical SMILES for 1,2-dichloro-4-(4-chloroheptyl)benzene is CCCC(Cl)CCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-(4-chloroheptyl)benzene?
The InChIKey is VLEPXHRFNFGYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3/c1-2-4-11(14)6-3-5-10-7-8-12(15)13(16)9-10/h7-9,11H,2-6H2,1H3.
What are the key properties of 1,2-dichloro-4-(4-chloroheptyl)benzene?
1,2-dichloro-4-(4-chloroheptyl)benzene has a molecular weight of 279.64 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-(4-chloroheptyl)benzene is sourced from PubChem (CID 64516622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).