3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one

C17H21F2NO4 — CID 154779572

IUPAC3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one
SMILESO=C(CCc1cccc(OC(F)F)c1)N1CCOC12CCOCC2
InChIInChI=1S/C17H21F2NO4/c18-16(19)24-14-3-1-2-13(12-14)4-5-15(21)20-8-11-23-17(20)6-9-22-10-7-17/h1-3,12,16H,4-11H2
InChIKeyQXUGSLZQNZIBGG-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.59
Rot. Bonds5

About 3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one

3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one (PubChem CID 154779572) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one
PubChem CID154779572
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one
SMILESO=C(CCc1cccc(OC(F)F)c1)N1CCOC12CCOCC2
InChIInChI=1S/C17H21F2NO4/c18-16(19)24-14-3-1-2-13(12-14)4-5-15(21)20-8-11-23-17(20)6-9-22-10-7-17/h1-3,12,16H,4-11H2
InChIKeyQXUGSLZQNZIBGG-UHFFFAOYSA-N
XLogP2.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one (CID 154779572) is 3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one is O=C(CCc1cccc(OC(F)F)c1)N1CCOC12CCOCC2.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one?
The InChIKey is QXUGSLZQNZIBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c18-16(19)24-14-3-1-2-13(12-14)4-5-15(21)20-8-11-23-17(20)6-9-22-10-7-17/h1-3,12,16H,4-11H2.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one?
3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one has a molecular weight of 341.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-(1,8-dioxa-4-azaspiro[4.5]decan-4-yl)propan-1-one is sourced from PubChem (CID 154779572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).