4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

C18H18F6N2O2 — CID 76684908

IUPAC4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C18H18F6N2O2/c19-17(20,21)6-5-15(27)26-9-7-16(8-10-26)11-14(25-28-16)12-1-3-13(4-2-12)18(22,23)24/h1-4H,5-11H2
InChIKeyLLYPDIYYKXBUKY-UHFFFAOYSA-N
MW408.34 g/mol
LogP4.53
Rot. Bonds3

About 4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one (PubChem CID 76684908) has the molecular formula C18H18F6N2O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
PubChem CID76684908
Molecular FormulaC18H18F6N2O2
Molecular Weight408.34 g/mol
Exact Mass408.13
IUPAC Name4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C18H18F6N2O2/c19-17(20,21)6-5-15(27)26-9-7-16(8-10-26)11-14(25-28-16)12-1-3-13(4-2-12)18(22,23)24/h1-4H,5-11H2
InChIKeyLLYPDIYYKXBUKY-UHFFFAOYSA-N
XLogP4.53
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one (CID 76684908) is 4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2.
What is the InChIKey of 4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The InChIKey is LLYPDIYYKXBUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O2/c19-17(20,21)6-5-15(27)26-9-7-16(8-10-26)11-14(25-28-16)12-1-3-13(4-2-12)18(22,23)24/h1-4H,5-11H2.
What are the key properties of 4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one has a molecular weight of 408.34 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one is sourced from PubChem (CID 76684908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).