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

C18H21F2NO2 — CID 138977280

IUPAC4-[benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C(N(Cc2ccccc2)CC(F)F)C2(CCCCC2)O1
InChIInChI=1S/C18H21F2NO2/c19-16(20)13-21(12-14-7-3-1-4-8-14)15-11-17(22)23-18(15)9-5-2-6-10-18/h1,3-4,7-8,11,16H,2,5-6,9-10,12-13H2
InChIKeyPXRIJILZEYHEJV-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.90
Rot. Bonds5

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

4-[benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 138977280) has the molecular formula C18H21F2NO2 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-[benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID138977280
Molecular FormulaC18H21F2NO2
Molecular Weight321.37 g/mol
Exact Mass321.15
IUPAC Name4-[benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1C=C(N(Cc2ccccc2)CC(F)F)C2(CCCCC2)O1
InChIInChI=1S/C18H21F2NO2/c19-16(20)13-21(12-14-7-3-1-4-8-14)15-11-17(22)23-18(15)9-5-2-6-10-18/h1,3-4,7-8,11,16H,2,5-6,9-10,12-13H2
InChIKeyPXRIJILZEYHEJV-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Benzylamino)-1-oxaspiro[4.5]dec-3-en-2-one
CID 684171
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
4-(N-ethylanilino)-3-fluoro-1-oxaspiro[4.5]dec-3-en-2-one
CID 134935376
4-[Methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977292
Methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate
CID 91140204
ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 141144161
3-[benzyl(2,2-difluoroethyl)amino]-2H-furan-5-one
CID 172557430
3-[2,2-difluoroethyl-[(4-methylphenyl)methyl]amino]-2H-furan-5-one
CID 175811442
(2R)-3-(benzylamino)-2-cyclohexyl-2H-furan-5-one
CID 25257269
Tert-butyl 1-benzyl-2,4,4-trimethylpyridine-3-carboxylate
CID 101444969
tert-butyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate
CID 134844469

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-[benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one (CID 138977280) is 4-[benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-[benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-[benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one is O=C1C=C(N(Cc2ccccc2)CC(F)F)C2(CCCCC2)O1.
What is the InChIKey of 4-[benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is PXRIJILZEYHEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO2/c19-16(20)13-21(12-14-7-3-1-4-8-14)15-11-17(22)23-18(15)9-5-2-6-10-18/h1,3-4,7-8,11,16H,2,5-6,9-10,12-13H2.
What are the key properties of 4-[benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one?
4-[benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 321.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(2,2-difluoroethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 138977280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).