2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane

C15H17BrCl2 — CID 63444757

IUPAC2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane
SMILESClc1ccc(Cl)c(C(Br)CC2CC3CCC2C3)c1
InChIInChI=1S/C15H17BrCl2/c16-14(13-8-12(17)3-4-15(13)18)7-11-6-9-1-2-10(11)5-9/h3-4,8-11,14H,1-2,5-7H2
InChIKeyHTMKAGGSCQZGKE-UHFFFAOYSA-N
MW348.11 g/mol
LogP6.26
Rot. Bonds3

About 2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane

2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane (PubChem CID 63444757) has the molecular formula C15H17BrCl2 and a molecular weight of 348.11 g/mol. Its IUPAC name is 2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane
PubChem CID63444757
Molecular FormulaC15H17BrCl2
Molecular Weight348.11 g/mol
Exact Mass345.99
IUPAC Name2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane
SMILESClc1ccc(Cl)c(C(Br)CC2CC3CCC2C3)c1
InChIInChI=1S/C15H17BrCl2/c16-14(13-8-12(17)3-4-15(13)18)7-11-6-9-1-2-10(11)5-9/h3-4,8-11,14H,1-2,5-7H2
InChIKeyHTMKAGGSCQZGKE-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.11
LogP ≤ 56.26
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-bicyclo[2.2.1]heptanyl)-1-(2,5-dichlorophenyl)ethanamine
CID 43167287
2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 115484866
2-(1-bromo-2-cyclopropylethyl)-1,4-dichlorobenzene
CID 63444578
2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55198191
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4-dichlorophenyl)-N-methylethanamine
CID 63502583
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63443197
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloro-2-methoxyphenyl)ethanol
CID 115821259
2-bicyclo[2.2.1]heptanyl-(2,5-dichlorophenyl)methanol
CID 63426600
2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55198185
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,5-difluorophenyl)ethanamine
CID 43197828
3-(2-bicyclo[2.2.1]heptanyl)-2-(2-chlorophenyl)-N-propan-2-ylpropan-1-amine
CID 79562895
1-(2-bicyclo[2.2.1]heptanyl)-3-(3,4-dichlorophenyl)propan-2-amine
CID 63527803

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane (CID 63444757) is 2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane is Clc1ccc(Cl)c(C(Br)CC2CC3CCC2C3)c1.
What is the InChIKey of 2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is HTMKAGGSCQZGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrCl2/c16-14(13-8-12(17)3-4-15(13)18)7-11-6-9-1-2-10(11)5-9/h3-4,8-11,14H,1-2,5-7H2.
What are the key properties of 2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane?
2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 348.11 g/mol, XLogP of 6.26, 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-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 63444757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).