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

C18H20ClF2NO2 — CID 138977281

IUPAC3-[(4-chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1OC2(CCCCC2)C(NCC(F)F)=C1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClF2NO2/c19-13-6-4-12(5-7-13)10-14-16(22-11-15(20)21)18(24-17(14)23)8-2-1-3-9-18/h4-7,15,22H,1-3,8-11H2
InChIKeyCVUATTKVHMUSTQ-UHFFFAOYSA-N
MW355.81 g/mol
LogP4.25
Rot. Bonds5

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

3-[(4-chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 138977281) has the molecular formula C18H20ClF2NO2 and a molecular weight of 355.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID138977281
Molecular FormulaC18H20ClF2NO2
Molecular Weight355.81 g/mol
Exact Mass355.12
IUPAC Name3-[(4-chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1OC2(CCCCC2)C(NCC(F)F)=C1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClF2NO2/c19-13-6-4-12(5-7-13)10-14-16(22-11-15(20)21)18(24-17(14)23)8-2-1-3-9-18/h4-7,15,22H,1-3,8-11H2
InChIKeyCVUATTKVHMUSTQ-UHFFFAOYSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.81
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-Chloro-phenyl)-ethylamino]-1-oxa-spiro[4.5]dec-3-en-2-one
CID 586800
3-Benzyl-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977279
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
3-[(4-Chlorophenyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977286
ethyl 3-(4-chlorophenyl)-2-[[(E)-1-methoxy-4-oxobut-2-en-2-yl]amino]propanoate
CID 142016044
Ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate
CID 71499746
Methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate
CID 71499749
ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate
CID 71499930

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one (CID 138977281) is 3-[(4-chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one is O=C1OC2(CCCCC2)C(NCC(F)F)=C1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is CVUATTKVHMUSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2NO2/c19-13-6-4-12(5-7-13)10-14-16(22-11-15(20)21)18(24-17(14)23)8-2-1-3-9-18/h4-7,15,22H,1-3,8-11H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
3-[(4-chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 355.81 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 138977281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).