(1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine

C17H23F3N2O2S — CID 91321890

IUPAC(1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine
SMILESCCS(=O)(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C17H23F3N2O2S/c1-2-25(23,24)22-12-3-4-13(22)6-11(5-12)17(21)8-10-7-15(19)16(20)9-14(10)18/h7,9,11-13,17H,2-6,8,21H2,1H3/t11?,12?,13?,17-/m1/s1
InChIKeyFHKZVCKUJSUDSR-QYWFDRRHSA-N
MW376.44 g/mol
LogP2.57
Rot. Bonds5

About (1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine

(1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine (PubChem CID 91321890) has the molecular formula C17H23F3N2O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is (1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine
PubChem CID91321890
Molecular FormulaC17H23F3N2O2S
Molecular Weight376.44 g/mol
Exact Mass376.14
IUPAC Name(1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine
SMILESCCS(=O)(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2
InChIInChI=1S/C17H23F3N2O2S/c1-2-25(23,24)22-12-3-4-13(22)6-11(5-12)17(21)8-10-7-15(19)16(20)9-14(10)18/h7,9,11-13,17H,2-6,8,21H2,1H3/t11?,12?,13?,17-/m1/s1
InChIKeyFHKZVCKUJSUDSR-QYWFDRRHSA-N
XLogP2.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine?
The IUPAC name of (1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine (CID 91321890) is (1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine.
What is the SMILES notation for (1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine?
The canonical SMILES for (1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine is CCS(=O)(=O)N1C2CCC1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2.
What is the InChIKey of (1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine?
The InChIKey is FHKZVCKUJSUDSR-QYWFDRRHSA-N. The full InChI is InChI=1S/C17H23F3N2O2S/c1-2-25(23,24)22-12-3-4-13(22)6-11(5-12)17(21)8-10-7-15(19)16(20)9-14(10)18/h7,9,11-13,17H,2-6,8,21H2,1H3/t11?,12?,13?,17-/m1/s1.
What are the key properties of (1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine?
(1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine has a molecular weight of 376.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanamine is sourced from PubChem (CID 91321890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).