2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one

C19H17F2NO2 — CID 84612682

IUPAC2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESO=C1CC2CCC1C(c1ccc(O)cc1)N2c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2NO2/c20-16-8-4-12(9-17(16)21)22-13-3-7-15(18(24)10-13)19(22)11-1-5-14(23)6-2-11/h1-2,4-6,8-9,13,15,19,23H,3,7,10H2
InChIKeyUVQVUTZKEMXZJZ-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.97
Rot. Bonds2

About 2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one

2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612682) has the molecular formula C19H17F2NO2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612682
Molecular FormulaC19H17F2NO2
Molecular Weight329.35 g/mol
Exact Mass329.12
IUPAC Name2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESO=C1CC2CCC1C(c1ccc(O)cc1)N2c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2NO2/c20-16-8-4-12(9-17(16)21)22-13-3-7-15(18(24)10-13)19(22)11-1-5-14(23)6-2-11/h1-2,4-6,8-9,13,15,19,23H,3,7,10H2
InChIKeyUVQVUTZKEMXZJZ-UHFFFAOYSA-N
XLogP3.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one (CID 84612682) is 2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one is O=C1CC2CCC1C(c1ccc(O)cc1)N2c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is UVQVUTZKEMXZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO2/c20-16-8-4-12(9-17(16)21)22-13-3-7-15(18(24)10-13)19(22)11-1-5-14(23)6-2-11/h1-2,4-6,8-9,13,15,19,23H,3,7,10H2.
What are the key properties of 2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one?
2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 329.35 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).