2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane

C17H22BrClO2 — CID 63432659

IUPAC2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
SMILESCOc1cc(Br)c(C(Cl)CC2CC3CCC2C3)cc1OC
InChIInChI=1S/C17H22BrClO2/c1-20-16-8-13(14(18)9-17(16)21-2)15(19)7-12-6-10-3-4-11(12)5-10/h8-12,15H,3-7H2,1-2H3
InChIKeyMCSKWYJIVIZFRB-UHFFFAOYSA-N
MW373.72 g/mol
LogP5.57
Rot. Bonds5

About 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane

2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane (PubChem CID 63432659) has the molecular formula C17H22BrClO2 and a molecular weight of 373.72 g/mol. Its IUPAC name is 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
PubChem CID63432659
Molecular FormulaC17H22BrClO2
Molecular Weight373.72 g/mol
Exact Mass372.05
IUPAC Name2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
SMILESCOc1cc(Br)c(C(Cl)CC2CC3CCC2C3)cc1OC
InChIInChI=1S/C17H22BrClO2/c1-20-16-8-13(14(18)9-17(16)21-2)15(19)7-12-6-10-3-4-11(12)5-10/h8-12,15H,3-7H2,1-2H3
InChIKeyMCSKWYJIVIZFRB-UHFFFAOYSA-N
XLogP5.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.72
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63447906
1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene
CID 63432125
2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63428698
5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene
CID 102835554
2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444504
2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63427554
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2-methoxyphenyl)ethanol
CID 63428493
2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 103304047
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine
CID 103394668
2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 104661909
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol
CID 115779476
2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethoxyphenyl)ethanol
CID 61101402

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane (CID 63432659) is 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane is COc1cc(Br)c(C(Cl)CC2CC3CCC2C3)cc1OC.
What is the InChIKey of 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane?
The InChIKey is MCSKWYJIVIZFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClO2/c1-20-16-8-13(14(18)9-17(16)21-2)15(19)7-12-6-10-3-4-11(12)5-10/h8-12,15H,3-7H2,1-2H3.
What are the key properties of 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane?
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane has a molecular weight of 373.72 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 63432659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).