2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane

C17H22ClFO2 — CID 63447906

IUPAC2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCOc1cc(F)c(C(Cl)CC2CC3CCC2C3)cc1OC
InChIInChI=1S/C17H22ClFO2/c1-20-16-8-13(15(19)9-17(16)21-2)14(18)7-12-6-10-3-4-11(12)5-10/h8-12,14H,3-7H2,1-2H3
InChIKeyGELWKYKJYCBLPE-UHFFFAOYSA-N
MW312.81 g/mol
LogP4.95
Rot. Bonds5

About 2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane

2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane (PubChem CID 63447906) has the molecular formula C17H22ClFO2 and a molecular weight of 312.81 g/mol. Its IUPAC name is 2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
PubChem CID63447906
Molecular FormulaC17H22ClFO2
Molecular Weight312.81 g/mol
Exact Mass312.13
IUPAC Name2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCOc1cc(F)c(C(Cl)CC2CC3CCC2C3)cc1OC
InChIInChI=1S/C17H22ClFO2/c1-20-16-8-13(15(19)9-17(16)21-2)14(18)7-12-6-10-3-4-11(12)5-10/h8-12,14H,3-7H2,1-2H3
InChIKeyGELWKYKJYCBLPE-UHFFFAOYSA-N
XLogP4.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.81
LogP ≤ 54.95
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-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 63432659
2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 103304047
2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63427554
2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63447813
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63443197
2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63428698
2-[2-chloro-2-(2,4,6-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 63430426
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine
CID 103394668
2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444504
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloro-2-methoxyphenyl)ethanol
CID 115821259
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-difluoro-4-methoxyphenyl)ethanol
CID 61099271
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-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane (CID 63447906) is 2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane is COc1cc(F)c(C(Cl)CC2CC3CCC2C3)cc1OC.
What is the InChIKey of 2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is GELWKYKJYCBLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFO2/c1-20-16-8-13(15(19)9-17(16)21-2)14(18)7-12-6-10-3-4-11(12)5-10/h8-12,14H,3-7H2,1-2H3.
What are the key properties of 2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 312.81 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 63447906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).