8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

C25H27F6N2O3+ — CID 139917728

IUPAC8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILESC[N+]1(CCOC(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CCC2(CC1)CNC(=O)O2
InChIInChI=1S/C25H26F6N2O3/c1-33(10-8-23(9-11-33)16-32-22(34)36-23)12-13-35-21(17-4-2-6-19(14-17)24(26,27)28)18-5-3-7-20(15-18)25(29,30)31/h2-7,14-15,21H,8-13,16H2,1H3/p+1
InChIKeyWFMBTKAOEVSKMW-UHFFFAOYSA-O
MW517.49 g/mol
LogP5.55
Rot. Bonds6

About 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one (PubChem CID 139917728) has the molecular formula C25H27F6N2O3+ and a molecular weight of 517.49 g/mol. Its IUPAC name is 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
PubChem CID139917728
Molecular FormulaC25H27F6N2O3+
Molecular Weight517.49 g/mol
Exact Mass517.19
IUPAC Name8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILESC[N+]1(CCOC(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CCC2(CC1)CNC(=O)O2
InChIInChI=1S/C25H26F6N2O3/c1-33(10-8-23(9-11-33)16-32-22(34)36-23)12-13-35-21(17-4-2-6-19(14-17)24(26,27)28)18-5-3-7-20(15-18)25(29,30)31/h2-7,14-15,21H,8-13,16H2,1H3/p+1
InChIKeyWFMBTKAOEVSKMW-UHFFFAOYSA-O
XLogP5.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

8-[2-[bis(4-fluorophenyl)methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
CID 139917725
8-[1-methoxy-3,3-bis[3-(trifluoromethyl)phenyl]propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10279456
8-[3-(2,6-difluorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139975845
8-[3-(3,5-difluorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139975846
8-[3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenoxy]propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139975983
8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxyethoxymethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139975859
8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(methylsulfanylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid
CID 11342881
3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 11237379
8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139975881
azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate
CID 173385554
8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 139975857
7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]
CID 115097115

Frequently Asked Questions

What is the IUPAC name of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one (CID 139917728) is 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one is C[N+]1(CCOC(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)CCC2(CC1)CNC(=O)O2.
What is the InChIKey of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The InChIKey is WFMBTKAOEVSKMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26F6N2O3/c1-33(10-8-23(9-11-33)16-32-22(34)36-23)12-13-35-21(17-4-2-6-19(14-17)24(26,27)28)18-5-3-7-20(15-18)25(29,30)31/h2-7,14-15,21H,8-13,16H2,1H3/p+1.
What are the key properties of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one has a molecular weight of 517.49 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-8-methyl-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one is sourced from PubChem (CID 139917728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).