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

C16H20ClFO2 — CID 63447813

IUPAC2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCOc1cc(F)c(C(Cl)C2CC3CCC2C3)cc1OC
InChIInChI=1S/C16H20ClFO2/c1-19-14-7-12(13(18)8-15(14)20-2)16(17)11-6-9-3-4-10(11)5-9/h7-11,16H,3-6H2,1-2H3
InChIKeyLUJDHXUBMSTXAW-UHFFFAOYSA-N
MW298.78 g/mol
LogP4.56
Rot. Bonds4

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

2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane (PubChem CID 63447813) has the molecular formula C16H20ClFO2 and a molecular weight of 298.78 g/mol. Its IUPAC name is 2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
PubChem CID63447813
Molecular FormulaC16H20ClFO2
Molecular Weight298.78 g/mol
Exact Mass298.11
IUPAC Name2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCOc1cc(F)c(C(Cl)C2CC3CCC2C3)cc1OC
InChIInChI=1S/C16H20ClFO2/c1-19-14-7-12(13(18)8-15(14)20-2)16(17)11-6-9-3-4-10(11)5-9/h7-11,16H,3-6H2,1-2H3
InChIKeyLUJDHXUBMSTXAW-UHFFFAOYSA-N
XLogP4.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 54.56
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-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane
CID 103396366
2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63447906
2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63429581
1-[chloro(cyclopropyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62865876
3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-methyloxolane
CID 79763359
3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane
CID 63014038
2-bicyclo[2.2.1]heptanyl-(5-chloro-2-methoxyphenyl)methanol
CID 113383462
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 104546461
3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene
CID 63436563
2-bicyclo[2.2.1]heptanyl-(3,4-dimethoxyphenyl)methanamine
CID 61364735
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 63432659
2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane
CID 103304222

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane (CID 63447813) is 2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane is COc1cc(F)c(C(Cl)C2CC3CCC2C3)cc1OC.
What is the InChIKey of 2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The InChIKey is LUJDHXUBMSTXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFO2/c1-19-14-7-12(13(18)8-15(14)20-2)16(17)11-6-9-3-4-10(11)5-9/h7-11,16H,3-6H2,1-2H3.
What are the key properties of 2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane?
2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane has a molecular weight of 298.78 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 63447813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).