1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene

C15H22BrCl — CID 114753647

IUPAC1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene
SMILESCCCCCCC(Cl)c1cc(C)c(Br)cc1C
InChIInChI=1S/C15H22BrCl/c1-4-5-6-7-8-15(17)13-9-12(3)14(16)10-11(13)2/h9-10,15H,4-8H2,1-3H3
InChIKeyVSVBBNPRIOYGQR-UHFFFAOYSA-N
MW317.70 g/mol
LogP6.32
Rot. Bonds6

About 1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene

1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene (PubChem CID 114753647) has the molecular formula C15H22BrCl and a molecular weight of 317.70 g/mol. Its IUPAC name is 1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene
PubChem CID114753647
Molecular FormulaC15H22BrCl
Molecular Weight317.70 g/mol
Exact Mass316.06
IUPAC Name1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene
SMILESCCCCCCC(Cl)c1cc(C)c(Br)cc1C
InChIInChI=1S/C15H22BrCl/c1-4-5-6-7-8-15(17)13-9-12(3)14(16)10-11(13)2/h9-10,15H,4-8H2,1-3H3
InChIKeyVSVBBNPRIOYGQR-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.70
LogP ≤ 56.32
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene?
The IUPAC name of 1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene (CID 114753647) is 1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene.
What is the SMILES notation for 1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene?
The canonical SMILES for 1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene is CCCCCCC(Cl)c1cc(C)c(Br)cc1C.
What is the InChIKey of 1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene?
The InChIKey is VSVBBNPRIOYGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrCl/c1-4-5-6-7-8-15(17)13-9-12(3)14(16)10-11(13)2/h9-10,15H,4-8H2,1-3H3.
What are the key properties of 1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene?
1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene has a molecular weight of 317.70 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene is sourced from PubChem (CID 114753647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).