1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one

C18H20ClF3N2O2 — CID 76684913

IUPAC1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one
SMILESO=C(CCCC(F)(F)F)N1CCC2(CC1)CC(c1ccccc1Cl)=NO2
InChIInChI=1S/C18H20ClF3N2O2/c19-14-5-2-1-4-13(14)15-12-17(26-23-15)8-10-24(11-9-17)16(25)6-3-7-18(20,21)22/h1-2,4-5H,3,6-12H2
InChIKeyVZLZDQWLLHSUFT-UHFFFAOYSA-N
MW388.82 g/mol
LogP4.56
Rot. Bonds4

About 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one

1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one (PubChem CID 76684913) has the molecular formula C18H20ClF3N2O2 and a molecular weight of 388.82 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one
PubChem CID76684913
Molecular FormulaC18H20ClF3N2O2
Molecular Weight388.82 g/mol
Exact Mass388.12
IUPAC Name1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one
SMILESO=C(CCCC(F)(F)F)N1CCC2(CC1)CC(c1ccccc1Cl)=NO2
InChIInChI=1S/C18H20ClF3N2O2/c19-14-5-2-1-4-13(14)15-12-17(26-23-15)8-10-24(11-9-17)16(25)6-3-7-18(20,21)22/h1-2,4-5H,3,6-12H2
InChIKeyVZLZDQWLLHSUFT-UHFFFAOYSA-N
XLogP4.56
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sMARt-420
CID 75593322
Cyclopropyl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134801980
2-Chloro-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
CID 134802407
2-(3-Chlorophenyl)-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
CID 134803493
Cyclopentyl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134803523
1-{[3-(2-Chloro-6-fluorophenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}piperidine
CID 3158043
1-[3-[3-(Trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]ethanone
CID 134801355
2,2-Dimethyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propan-1-one
CID 134803318
[3-(2-Chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](4-ethylpiperazin-1-yl)methanone
CID 17060262
2-[3-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hexyl-N-methylacetamide
CID 60051359
4,4,4-Trifluoro-1-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
CID 76684778
4,4,4-Trifluoro-1-[3-(4-propan-2-ylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
CID 76684779

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one (CID 76684913) is 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one is O=C(CCCC(F)(F)F)N1CCC2(CC1)CC(c1ccccc1Cl)=NO2.
What is the InChIKey of 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one?
The InChIKey is VZLZDQWLLHSUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N2O2/c19-14-5-2-1-4-13(14)15-12-17(26-23-15)8-10-24(11-9-17)16(25)6-3-7-18(20,21)22/h1-2,4-5H,3,6-12H2.
What are the key properties of 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one?
1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one has a molecular weight of 388.82 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 76684913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).