5-(4-Fluoro-phenyl)-9-(3-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane

C21H21F4NO2 — CID 44318310

IUPAC5-(4-fluorophenyl)-9-[3-(trifluoromethyl)phenyl]-1,7-dioxa-4-azaspiro[5.5]undecane
SMILESC1CC2(C(NCCO2)C3=CC=C(C=C3)F)OCC1C4=CC(=CC=C4)C(F)(F)F
InChIInChI=1S/C21H21F4NO2/c22-18-6-4-14(5-7-18)19-20(27-11-10-26-19)9-8-16(13-28-20)15-2-1-3-17(12-15)21(23,24)25/h1-7,12,16,19,26H,8-11,13H2
InChIKeyXPLBDFVPBOIMJN-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.00
Rot. Bonds2

About 5-(4-Fluoro-phenyl)-9-(3-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane

5-(4-Fluoro-phenyl)-9-(3-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane (PubChem CID 44318310) has the molecular formula C21H21F4NO2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-9-[3-(trifluoromethyl)phenyl]-1,7-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name5-(4-Fluoro-phenyl)-9-(3-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane
PubChem CID44318310
Molecular FormulaC21H21F4NO2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name5-(4-fluorophenyl)-9-[3-(trifluoromethyl)phenyl]-1,7-dioxa-4-azaspiro[5.5]undecane
SMILESC1CC2(C(NCCO2)C3=CC=C(C=C3)F)OCC1C4=CC(=CC=C4)C(F)(F)F
InChIInChI=1S/C21H21F4NO2/c22-18-6-4-14(5-7-18)19-20(27-11-10-26-19)9-8-16(13-28-20)15-2-1-3-17(12-15)21(23,24)25/h1-7,12,16,19,26H,8-11,13H2
InChIKeyXPLBDFVPBOIMJN-UHFFFAOYSA-N
XLogP4.00
TPSA30.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity523

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-Fluoro-phenyl)-9-(3-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane?
The IUPAC name of 5-(4-Fluoro-phenyl)-9-(3-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane (CID 44318310) is 5-(4-fluorophenyl)-9-[3-(trifluoromethyl)phenyl]-1,7-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 5-(4-Fluoro-phenyl)-9-(3-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane?
The canonical SMILES for 5-(4-Fluoro-phenyl)-9-(3-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane is C1CC2(C(NCCO2)C3=CC=C(C=C3)F)OCC1C4=CC(=CC=C4)C(F)(F)F.
What is the InChIKey of 5-(4-Fluoro-phenyl)-9-(3-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane?
The InChIKey is XPLBDFVPBOIMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO2/c22-18-6-4-14(5-7-18)19-20(27-11-10-26-19)9-8-16(13-28-20)15-2-1-3-17(12-15)21(23,24)25/h1-7,12,16,19,26H,8-11,13H2.
What are the key properties of 5-(4-Fluoro-phenyl)-9-(3-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane?
5-(4-Fluoro-phenyl)-9-(3-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane has a molecular weight of 395.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-Fluoro-phenyl)-9-(3-trifluoromethyl-phenyl)-1,7-dioxa-4-aza-spiro[5.5]undecane is sourced from PubChem (CID 44318310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).