1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone

C17H20F3NO3 — CID 122139598

IUPAC1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone
SMILESCC1CN(C(=O)Cc2cc(F)c(F)cc2F)CC2(CCOC2C)O1
InChIInChI=1S/C17H20F3NO3/c1-10-8-21(9-17(24-10)3-4-23-11(17)2)16(22)6-12-5-14(19)15(20)7-13(12)18/h5,7,10-11H,3-4,6,8-9H2,1-2H3
InChIKeyCDFMGSBKIRFOOV-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.44
Rot. Bonds2

About 1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone

1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone (PubChem CID 122139598) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is 1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone
PubChem CID122139598
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone
SMILESCC1CN(C(=O)Cc2cc(F)c(F)cc2F)CC2(CCOC2C)O1
InChIInChI=1S/C17H20F3NO3/c1-10-8-21(9-17(24-10)3-4-23-11(17)2)16(22)6-12-5-14(19)15(20)7-13(12)18/h5,7,10-11H,3-4,6,8-9H2,1-2H3
InChIKeyCDFMGSBKIRFOOV-UHFFFAOYSA-N
XLogP2.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
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 1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone (CID 122139598) is 1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone is CC1CN(C(=O)Cc2cc(F)c(F)cc2F)CC2(CCOC2C)O1.
What is the InChIKey of 1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone?
The InChIKey is CDFMGSBKIRFOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-10-8-21(9-17(24-10)3-4-23-11(17)2)16(22)6-12-5-14(19)15(20)7-13(12)18/h5,7,10-11H,3-4,6,8-9H2,1-2H3.
What are the key properties of 1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone?
1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone has a molecular weight of 343.35 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,7-dimethyl-2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-(2,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 122139598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).