2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane

C17H22BrCl — CID 115484866

IUPAC2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCc1cc(Cl)c(C(Br)CC2CC3CCC2C3)cc1C
InChIInChI=1S/C17H22BrCl/c1-10-5-15(17(19)6-11(10)2)16(18)9-14-8-12-3-4-13(14)7-12/h5-6,12-14,16H,3-4,7-9H2,1-2H3
InChIKeyREJJTYFINYXZBV-UHFFFAOYSA-N
MW341.72 g/mol
LogP6.22
Rot. Bonds3

About 2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane

2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane (PubChem CID 115484866) has the molecular formula C17H22BrCl and a molecular weight of 341.72 g/mol. Its IUPAC name is 2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
PubChem CID115484866
Molecular FormulaC17H22BrCl
Molecular Weight341.72 g/mol
Exact Mass340.06
IUPAC Name2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCc1cc(Cl)c(C(Br)CC2CC3CCC2C3)cc1C
InChIInChI=1S/C17H22BrCl/c1-10-5-15(17(19)6-11(10)2)16(18)9-14-8-12-3-4-13(14)7-12/h5-6,12-14,16H,3-4,7-9H2,1-2H3
InChIKeyREJJTYFINYXZBV-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.72
LogP ≤ 56.22
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

2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444757
2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55198191
2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55198185
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4,5-trimethylphenyl)ethanol
CID 115807086
2-bicyclo[2.2.1]heptanyl-(2-chloro-4,5-dimethylphenyl)methanol
CID 115484426
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63443197
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4-dichlorophenyl)-N-methylethanamine
CID 63502583
5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene
CID 102835554
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 63432659
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,5-dichlorophenyl)ethanamine
CID 43167287
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 43104194
3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chlorophenyl)-N-propan-2-ylpropan-1-amine
CID 79562895

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane (CID 115484866) is 2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane is Cc1cc(Cl)c(C(Br)CC2CC3CCC2C3)cc1C.
What is the InChIKey of 2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is REJJTYFINYXZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrCl/c1-10-5-15(17(19)6-11(10)2)16(18)9-14-8-12-3-4-13(14)7-12/h5-6,12-14,16H,3-4,7-9H2,1-2H3.
What are the key properties of 2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane?
2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 341.72 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 115484866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).