4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid

C18H21F3N2O4 — CID 118744933

IUPAC4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid
SMILESCOC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2O2.C2HF3O2/c1-19-15-10-16(20-12-15)6-8-18(9-7-16)14-4-2-13(11-17)3-5-14;3-2(4,5)1(6)7/h2-5,15H,6-10,12H2,1H3;(H,6,7)
InChIKeyPKVYSUHWMRAWGM-UHFFFAOYSA-N
MW386.37 g/mol
LogP2.97
Rot. Bonds2

About 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid

4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 118744933) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID118744933
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid
SMILESCOC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2O2.C2HF3O2/c1-19-15-10-16(20-12-15)6-8-18(9-7-16)14-4-2-13(11-17)3-5-14;3-2(4,5)1(6)7/h2-5,15H,6-10,12H2,1H3;(H,6,7)
InChIKeyPKVYSUHWMRAWGM-UHFFFAOYSA-N
XLogP2.97
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-(3-Methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
CID 118744934
3-[(3-Ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 118742392
3-[(3-Methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 118743842
4-[3-(4-Methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 118744570
4-(3-Morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid
CID 118744581
2-[[8-(4-cyanophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 118744935
2-[[8-(3-fluorophenyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 118744956
Acetic acid;[1-(2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate
CID 66880128
[2-[1-(2-Cyanophenyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate
CID 66880131
Acetic acid;[1-(4-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate
CID 66880726
[2-[1-(4-Cyanophenyl)piperidin-4-yl]oxy-2-oxoethyl] 2,2,2-trifluoroacetate
CID 66880729
Tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate
CID 118525275

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid (CID 118744933) is 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid is COC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is PKVYSUHWMRAWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2.C2HF3O2/c1-19-15-10-16(20-12-15)6-8-18(9-7-16)14-4-2-13(11-17)3-5-14;3-2(4,5)1(6)7/h2-5,15H,6-10,12H2,1H3;(H,6,7).
What are the key properties of 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid?
4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 386.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).