ethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one

C17H31F3N2O — CID 145287213

IUPACethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCC.CC(C)C(=O)N1CCC2(CCN(CCC(F)(F)F)C2)CC1
InChIInChI=1S/C15H25F3N2O.C2H6/c1-12(2)13(21)20-9-4-14(5-10-20)3-7-19(11-14)8-6-15(16,17)18;1-2/h12H,3-11H2,1-2H3;1-2H3
InChIKeyXAWDCGHAEYNUTG-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.94
Rot. Bonds3

About ethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one

ethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one (PubChem CID 145287213) has the molecular formula C17H31F3N2O and a molecular weight of 336.44 g/mol. Its IUPAC name is ethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one.

Molecular Properties

Compound Nameethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one
PubChem CID145287213
Molecular FormulaC17H31F3N2O
Molecular Weight336.44 g/mol
Exact Mass336.24
IUPAC Nameethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCC.CC(C)C(=O)N1CCC2(CCN(CCC(F)(F)F)C2)CC1
InChIInChI=1S/C15H25F3N2O.C2H6/c1-12(2)13(21)20-9-4-14(5-10-20)3-7-19(11-14)8-6-15(16,17)18;1-2/h12H,3-11H2,1-2H3;1-2H3
InChIKeyXAWDCGHAEYNUTG-UHFFFAOYSA-N
XLogP3.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The IUPAC name of ethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one (CID 145287213) is ethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one.
What is the SMILES notation for ethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The canonical SMILES for ethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one is CC.CC(C)C(=O)N1CCC2(CCN(CCC(F)(F)F)C2)CC1.
What is the InChIKey of ethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The InChIKey is XAWDCGHAEYNUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O.C2H6/c1-12(2)13(21)20-9-4-14(5-10-20)3-7-19(11-14)8-6-15(16,17)18;1-2/h12H,3-11H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
ethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one has a molecular weight of 336.44 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]propan-1-one is sourced from PubChem (CID 145287213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).