2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane

C16H19ClF2O — CID 63427554

IUPAC2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCOc1cc(F)c(C(Cl)CC2CC3CCC2C3)c(F)c1
InChIInChI=1S/C16H19ClF2O/c1-20-12-7-14(18)16(15(19)8-12)13(17)6-11-5-9-2-3-10(11)4-9/h7-11,13H,2-6H2,1H3
InChIKeyJRMCUVVJWLKCLM-UHFFFAOYSA-N
MW300.78 g/mol
LogP5.08
Rot. Bonds4

About 2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane

2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane (PubChem CID 63427554) has the molecular formula C16H19ClF2O and a molecular weight of 300.78 g/mol. Its IUPAC name is 2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
PubChem CID63427554
Molecular FormulaC16H19ClF2O
Molecular Weight300.78 g/mol
Exact Mass300.11
IUPAC Name2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCOc1cc(F)c(C(Cl)CC2CC3CCC2C3)c(F)c1
InChIInChI=1S/C16H19ClF2O/c1-20-12-7-14(18)16(15(19)8-12)13(17)6-11-5-9-2-3-10(11)4-9/h7-11,13H,2-6H2,1H3
InChIKeyJRMCUVVJWLKCLM-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.78
LogP ≤ 55.08
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-(2,6-difluoro-4-methoxyphenyl)ethanol
CID 61099271
2-[2-chloro-2-(2,4,6-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 63430426
2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63447906
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63443197
2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 103304047
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 63432659
2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63428698
[2-(2-bicyclo[2.2.1]heptanyl)-1-(3,5-dimethoxyphenyl)ethyl]hydrazine
CID 105323624
2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55199641
2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55198185
2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444504
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4-dimethoxyphenyl)ethanol
CID 61087143

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane (CID 63427554) is 2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane is COc1cc(F)c(C(Cl)CC2CC3CCC2C3)c(F)c1.
What is the InChIKey of 2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is JRMCUVVJWLKCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2O/c1-20-12-7-14(18)16(15(19)8-12)13(17)6-11-5-9-2-3-10(11)4-9/h7-11,13H,2-6H2,1H3.
What are the key properties of 2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 300.78 g/mol, XLogP of 5.08, 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-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 63427554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).