1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one

C16H19F3N2O3 — CID 109028466

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one
SMILESO=C(CCNc1ccc(F)c(F)c1F)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H19F3N2O3/c17-11-1-2-12(15(19)14(11)18)20-6-3-13(22)21-7-4-16(5-8-21)23-9-10-24-16/h1-2,20H,3-10H2
InChIKeyWRCFZPBEKUNTSZ-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.27
Rot. Bonds4

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one (PubChem CID 109028466) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one
PubChem CID109028466
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one
SMILESO=C(CCNc1ccc(F)c(F)c1F)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H19F3N2O3/c17-11-1-2-12(15(19)14(11)18)20-6-3-13(22)21-7-4-16(5-8-21)23-9-10-24-16/h1-2,20H,3-10H2
InChIKeyWRCFZPBEKUNTSZ-UHFFFAOYSA-N
XLogP2.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(3-((3,4-difluorophenyl)amino)-3-oxopropyl)piperazine-1-carboxylate
CID 719532
N-(4-fluorophenyl)-3-morpholin-4-ylpropanamide
CID 687105
Ethyl 4-[3-(3-fluoroanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 704279
N-phenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 2987051
N-(3-fluorophenyl)-1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinamine
CID 45228612
N-[[(5S)-3-[3,5-difluoro-4-[(6S)-6-fluoro-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 168291630
(S)-N-{3-[4-(1,4-dioxa-8-aza-spiro[4.5]dec-8-yl)-3-fluorophenyl]-2-oxo-oxazolidin-5-ylmethyl}-acetamide
CID 9952477
N-[[(5S)-3-[4-(6-fluoro-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59218573
N-[[(5S)-3-[3-fluoro-4-(6-fluoro-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 60133499
N-[[(5S)-3-[3-fluoro-4-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 60133538
N-(3-fluorophenyl)-3-morpholin-4-ylpropanamide
CID 740640
N-(2,4-difluorophenyl)-3-(4-morpholinyl)propanamide
CID 334917

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one (CID 109028466) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one is O=C(CCNc1ccc(F)c(F)c1F)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one?
The InChIKey is WRCFZPBEKUNTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c17-11-1-2-12(15(19)14(11)18)20-6-3-13(22)21-7-4-16(5-8-21)23-9-10-24-16/h1-2,20H,3-10H2.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one has a molecular weight of 344.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2,3,4-trifluoroanilino)propan-1-one is sourced from PubChem (CID 109028466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).