3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one

C17H21F2NO3 — CID 75391499

IUPAC3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one
SMILESCC(CC(=O)N1CCCC2(C1)OCCO2)c1ccc(F)cc1F
InChIInChI=1S/C17H21F2NO3/c1-12(14-4-3-13(18)10-15(14)19)9-16(21)20-6-2-5-17(11-20)22-7-8-23-17/h3-4,10,12H,2,5-9,11H2,1H3
InChIKeyPGEYEWSIRZLVKA-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.82
Rot. Bonds3

About 3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one

3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one (PubChem CID 75391499) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one
PubChem CID75391499
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one
SMILESCC(CC(=O)N1CCCC2(C1)OCCO2)c1ccc(F)cc1F
InChIInChI=1S/C17H21F2NO3/c1-12(14-4-3-13(18)10-15(14)19)9-16(21)20-6-2-5-17(11-20)22-7-8-23-17/h3-4,10,12H,2,5-9,11H2,1H3
InChIKeyPGEYEWSIRZLVKA-UHFFFAOYSA-N
XLogP2.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one (CID 75391499) is 3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one is CC(CC(=O)N1CCCC2(C1)OCCO2)c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one?
The InChIKey is PGEYEWSIRZLVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-12(14-4-3-13(18)10-15(14)19)9-16(21)20-6-2-5-17(11-20)22-7-8-23-17/h3-4,10,12H,2,5-9,11H2,1H3.
What are the key properties of 3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one?
3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one has a molecular weight of 325.36 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)butan-1-one is sourced from PubChem (CID 75391499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).