1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine

C21H21F3N2S — CID 166761808

IUPAC1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine
SMILESFC(F)(F)c1cc(CC2CC3CCC(C2)N3)c2c(c1)Sc1ccccc1N2
InChIInChI=1S/C21H21F3N2S/c22-21(23,24)14-10-13(7-12-8-15-5-6-16(9-12)25-15)20-19(11-14)27-18-4-2-1-3-17(18)26-20/h1-4,10-12,15-16,25-26H,5-9H2
InChIKeyWSJWYXZAUGLMSC-UHFFFAOYSA-N
MW390.47 g/mol
LogP5.99
Rot. Bonds2

About 1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine

1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine (PubChem CID 166761808) has the molecular formula C21H21F3N2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine
PubChem CID166761808
Molecular FormulaC21H21F3N2S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine
SMILESFC(F)(F)c1cc(CC2CC3CCC(C2)N3)c2c(c1)Sc1ccccc1N2
InChIInChI=1S/C21H21F3N2S/c22-21(23,24)14-10-13(7-12-8-15-5-6-16(9-12)25-15)20-19(11-14)27-18-4-2-1-3-17(18)26-20/h1-4,10-12,15-16,25-26H,5-9H2
InChIKeyWSJWYXZAUGLMSC-UHFFFAOYSA-N
XLogP5.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine (CID 166761808) is 1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine is FC(F)(F)c1cc(CC2CC3CCC(C2)N3)c2c(c1)Sc1ccccc1N2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine?
The InChIKey is WSJWYXZAUGLMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2S/c22-21(23,24)14-10-13(7-12-8-15-5-6-16(9-12)25-15)20-19(11-14)27-18-4-2-1-3-17(18)26-20/h1-4,10-12,15-16,25-26H,5-9H2.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine?
1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine has a molecular weight of 390.47 g/mol, XLogP of 5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(trifluoromethyl)-10H-phenothiazine is sourced from PubChem (CID 166761808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).