1-bromo-3-(2,5-dichlorophenyl)cycloheptane

C13H15BrCl2 — CID 64506723

IUPAC1-bromo-3-(2,5-dichlorophenyl)cycloheptane
SMILESClc1ccc(Cl)c(C2CCCCC(Br)C2)c1
InChIInChI=1S/C13H15BrCl2/c14-10-4-2-1-3-9(7-10)12-8-11(15)5-6-13(12)16/h5-6,8-10H,1-4,7H2
InChIKeyGVBFWFATAPLYTB-UHFFFAOYSA-N
MW322.07 g/mol
LogP5.80
Rot. Bonds1

About 1-bromo-3-(2,5-dichlorophenyl)cycloheptane

1-bromo-3-(2,5-dichlorophenyl)cycloheptane (PubChem CID 64506723) has the molecular formula C13H15BrCl2 and a molecular weight of 322.07 g/mol. Its IUPAC name is 1-bromo-3-(2,5-dichlorophenyl)cycloheptane.

Molecular Properties

Compound Name1-bromo-3-(2,5-dichlorophenyl)cycloheptane
PubChem CID64506723
Molecular FormulaC13H15BrCl2
Molecular Weight322.07 g/mol
Exact Mass319.97
IUPAC Name1-bromo-3-(2,5-dichlorophenyl)cycloheptane
SMILESClc1ccc(Cl)c(C2CCCCC(Br)C2)c1
InChIInChI=1S/C13H15BrCl2/c14-10-4-2-1-3-9(7-10)12-8-11(15)5-6-13(12)16/h5-6,8-10H,1-4,7H2
InChIKeyGVBFWFATAPLYTB-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.07
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2,5-dichlorophenyl)cycloheptane?
The IUPAC name of 1-bromo-3-(2,5-dichlorophenyl)cycloheptane (CID 64506723) is 1-bromo-3-(2,5-dichlorophenyl)cycloheptane.
What is the SMILES notation for 1-bromo-3-(2,5-dichlorophenyl)cycloheptane?
The canonical SMILES for 1-bromo-3-(2,5-dichlorophenyl)cycloheptane is Clc1ccc(Cl)c(C2CCCCC(Br)C2)c1.
What is the InChIKey of 1-bromo-3-(2,5-dichlorophenyl)cycloheptane?
The InChIKey is GVBFWFATAPLYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2/c14-10-4-2-1-3-9(7-10)12-8-11(15)5-6-13(12)16/h5-6,8-10H,1-4,7H2.
What are the key properties of 1-bromo-3-(2,5-dichlorophenyl)cycloheptane?
1-bromo-3-(2,5-dichlorophenyl)cycloheptane has a molecular weight of 322.07 g/mol, XLogP of 5.80, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,5-dichlorophenyl)cycloheptane is sourced from PubChem (CID 64506723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).