3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one

C18H21F2NO2 — CID 138977279

IUPAC3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1OC2(CCCCC2)C(NCC(F)F)=C1Cc1ccccc1
InChIInChI=1S/C18H21F2NO2/c19-15(20)12-21-16-14(11-13-7-3-1-4-8-13)17(22)23-18(16)9-5-2-6-10-18/h1,3-4,7-8,15,21H,2,5-6,9-12H2
InChIKeyHYIRGMVBUUOHRI-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.60
Rot. Bonds5

About 3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one

3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 138977279) has the molecular formula C18H21F2NO2 and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID138977279
Molecular FormulaC18H21F2NO2
Molecular Weight321.37 g/mol
Exact Mass321.15
IUPAC Name3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1OC2(CCCCC2)C(NCC(F)F)=C1Cc1ccccc1
InChIInChI=1S/C18H21F2NO2/c19-15(20)12-21-16-14(11-13-7-3-1-4-8-13)17(22)23-18(16)9-5-2-6-10-18/h1,3-4,7-8,15,21H,2,5-6,9-12H2
InChIKeyHYIRGMVBUUOHRI-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-Phenylethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 685180
4-[(1-Phenylethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 2851262
3-[2-(cyclohexylamino)ethoxy]-4-phenyl-2H-furan-5-one
CID 56676874
3-[(4-Chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977281
4-(2,2-Difluoroethylamino)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977290
4-(Methylamino)-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977291
Methyl 2-(2-phenylethylamino)cyclohexene-1-carboxylate
CID 21597038
4-phenyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one
CID 10830459
4-butyl-3-[[3-(trifluoromethyl)phenyl]methylamino]-2H-furan-5-one
CID 10852655
Ethyl 2-(benzylamino)-5,5-difluorocyclohex-1-enecarboxylate
CID 70818765
ethyl 5,5-difluoro-2-(((1S)-1-phenylethyl)amino)cyclohex-1-ene-1-carboxylate
CID 86708991
Ethyl 2-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexene-1-carboxylate
CID 118978273

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one (CID 138977279) is 3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one is O=C1OC2(CCCCC2)C(NCC(F)F)=C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is HYIRGMVBUUOHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO2/c19-15(20)12-21-16-14(11-13-7-3-1-4-8-13)17(22)23-18(16)9-5-2-6-10-18/h1,3-4,7-8,15,21H,2,5-6,9-12H2.
What are the key properties of 3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 321.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 138977279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).