2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane

C16H20Cl2O — CID 63428698

IUPAC2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCOc1ccc(C(Cl)CC2CC3CCC2C3)cc1Cl
InChIInChI=1S/C16H20Cl2O/c1-19-16-5-4-12(8-15(16)18)14(17)9-13-7-10-2-3-11(13)6-10/h4-5,8,10-11,13-14H,2-3,6-7,9H2,1H3
InChIKeyITFKNZMRWHYZSL-UHFFFAOYSA-N
MW299.24 g/mol
LogP5.45
Rot. Bonds4

About 2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane

2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane (PubChem CID 63428698) has the molecular formula C16H20Cl2O and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
PubChem CID63428698
Molecular FormulaC16H20Cl2O
Molecular Weight299.24 g/mol
Exact Mass298.09
IUPAC Name2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCOc1ccc(C(Cl)CC2CC3CCC2C3)cc1Cl
InChIInChI=1S/C16H20Cl2O/c1-19-16-5-4-12(8-15(16)18)14(17)9-13-7-10-2-3-11(13)6-10/h4-5,8,10-11,13-14H,2-3,6-7,9H2,1H3
InChIKeyITFKNZMRWHYZSL-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.24
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-chloro-4-methoxyphenyl)-N-methylethanamine
CID 43480990
2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 104661909
2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethoxyphenyl)ethanol
CID 61101402
2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63447906
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 63432659
2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55199641
6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-1,2,3,4-tetrahydronaphthalene
CID 63431178
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-chloro-6-methoxyphenyl)ethanol
CID 104817177
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-(2-chloro-3,4-dimethoxyphenyl)ethanol
CID 79561405
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloro-2-methoxyphenyl)ethanol
CID 115821259

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane (CID 63428698) is 2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane is COc1ccc(C(Cl)CC2CC3CCC2C3)cc1Cl.
What is the InChIKey of 2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is ITFKNZMRWHYZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2O/c1-19-16-5-4-12(8-15(16)18)14(17)9-13-7-10-2-3-11(13)6-10/h4-5,8,10-11,13-14H,2-3,6-7,9H2,1H3.
What are the key properties of 2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 299.24 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 63428698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).