3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C13H14F3NO — CID 171962539

IUPAC3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2c(F)ccc(F)c2F)CC2CCC(C1)N2
InChIInChI=1S/C13H14F3NO/c14-9-3-4-10(15)12(16)11(9)13(18)5-7-1-2-8(6-13)17-7/h3-4,7-8,17-18H,1-2,5-6H2
InChIKeyAICZVIBTBIZWPT-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.21
Rot. Bonds1

About 3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 171962539) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID171962539
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2c(F)ccc(F)c2F)CC2CCC(C1)N2
InChIInChI=1S/C13H14F3NO/c14-9-3-4-10(15)12(16)11(9)13(18)5-7-1-2-8(6-13)17-7/h3-4,7-8,17-18H,1-2,5-6H2
InChIKeyAICZVIBTBIZWPT-UHFFFAOYSA-N
XLogP2.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 171962539) is 3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2c(F)ccc(F)c2F)CC2CCC(C1)N2.
What is the InChIKey of 3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is AICZVIBTBIZWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c14-9-3-4-10(15)12(16)11(9)13(18)5-7-1-2-8(6-13)17-7/h3-4,7-8,17-18H,1-2,5-6H2.
What are the key properties of 3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 257.25 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171962539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).