(1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol

C13H15ClFNO — CID 91007247

IUPAC(1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol
SMILESO[C@@H]1[C@@H]2CCC(C[C@H]1c1ccc(F)cc1Cl)N2
InChIInChI=1S/C13H15ClFNO/c14-11-5-7(15)1-3-9(11)10-6-8-2-4-12(16-8)13(10)17/h1,3,5,8,10,12-13,16-17H,2,4,6H2/t8?,10-,12-,13-/m0/s1
InChIKeyFLSXUGNJDLLSIJ-RNUNJCBPSA-N
MW255.72 g/mol
LogP2.45
Rot. Bonds1

About (1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol

(1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol (PubChem CID 91007247) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is (1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol
PubChem CID91007247
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name(1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol
SMILESO[C@@H]1[C@@H]2CCC(C[C@H]1c1ccc(F)cc1Cl)N2
InChIInChI=1S/C13H15ClFNO/c14-11-5-7(15)1-3-9(11)10-6-8-2-4-12(16-8)13(10)17/h1,3,5,8,10,12-13,16-17H,2,4,6H2/t8?,10-,12-,13-/m0/s1
InChIKeyFLSXUGNJDLLSIJ-RNUNJCBPSA-N
XLogP2.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol (CID 91007247) is (1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol is O[C@@H]1[C@@H]2CCC(C[C@H]1c1ccc(F)cc1Cl)N2.
What is the InChIKey of (1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol?
The InChIKey is FLSXUGNJDLLSIJ-RNUNJCBPSA-N. The full InChI is InChI=1S/C13H15ClFNO/c14-11-5-7(15)1-3-9(11)10-6-8-2-4-12(16-8)13(10)17/h1,3,5,8,10,12-13,16-17H,2,4,6H2/t8?,10-,12-,13-/m0/s1.
What are the key properties of (1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol?
(1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol has a molecular weight of 255.72 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-3-(2-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 91007247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).