1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane

C15H19Br2ClO — CID 65010650

IUPAC1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane
SMILESClc1ccc(Br)cc1OCC1(CBr)CCCCCC1
InChIInChI=1S/C15H19Br2ClO/c16-10-15(7-3-1-2-4-8-15)11-19-14-9-12(17)5-6-13(14)18/h5-6,9H,1-4,7-8,10-11H2
InChIKeyIZOGJOABKFNKFN-UHFFFAOYSA-N
MW410.58 g/mol
LogP6.22
Rot. Bonds4

About 1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane

1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane (PubChem CID 65010650) has the molecular formula C15H19Br2ClO and a molecular weight of 410.58 g/mol. Its IUPAC name is 1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane.

Molecular Properties

Compound Name1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane
PubChem CID65010650
Molecular FormulaC15H19Br2ClO
Molecular Weight410.58 g/mol
Exact Mass407.95
IUPAC Name1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane
SMILESClc1ccc(Br)cc1OCC1(CBr)CCCCCC1
InChIInChI=1S/C15H19Br2ClO/c16-10-15(7-3-1-2-4-8-15)11-19-14-9-12(17)5-6-13(14)18/h5-6,9H,1-4,7-8,10-11H2
InChIKeyIZOGJOABKFNKFN-UHFFFAOYSA-N
XLogP6.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane 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

4-bromo-2-[[1-(bromomethyl)cyclopropyl]methoxy]-1-chlorobenzene
CID 65013710
1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane
CID 65010357
4-bromo-2-[[1-(bromomethyl)cyclopentyl]methoxy]-1-fluorobenzene
CID 114672157
2-[[1-(bromomethyl)cyclopropyl]methoxy]-1,4-dichlorobenzene
CID 65008364
2,4-dibromo-1-[[1-(bromomethyl)cyclopropyl]methoxy]benzene
CID 65013825
4-[[1-(bromomethyl)cyclohexyl]methoxy]-1,2-dichlorobenzene
CID 65001796
4-[[1-(bromomethyl)cyclohexyl]methoxy]-3-chlorobenzaldehyde
CID 81495033
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2-iodobenzene
CID 65002254
1-[(2,4-dibromophenoxy)methyl]cyclohexan-1-ol
CID 65213548
1-[[1-(bromomethyl)cyclohexyl]methoxy]-2,4-difluorobenzene
CID 65002199
1-[[1-(bromomethyl)cyclopentyl]methoxy]-3,5-dichlorobenzene
CID 65001708
1-bromo-3-[[1-(bromomethyl)cyclobutyl]methoxy]benzene
CID 65007470

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane?
The IUPAC name of 1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane (CID 65010650) is 1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane.
What is the SMILES notation for 1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane?
The canonical SMILES for 1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane is Clc1ccc(Br)cc1OCC1(CBr)CCCCCC1.
What is the InChIKey of 1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane?
The InChIKey is IZOGJOABKFNKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2ClO/c16-10-15(7-3-1-2-4-8-15)11-19-14-9-12(17)5-6-13(14)18/h5-6,9H,1-4,7-8,10-11H2.
What are the key properties of 1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane?
1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane has a molecular weight of 410.58 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane is sourced from PubChem (CID 65010650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).