1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one

C13H21F3N2O — CID 56878074

IUPAC1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C13H21F3N2O/c14-13(15,16)2-1-11(19)18-9-5-12(6-10-18)3-7-17-8-4-12/h17H,1-10H2
InChIKeyMVJSVPNJNPQSDW-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.32
Rot. Bonds2

About 1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one

1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 56878074) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one
PubChem CID56878074
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C13H21F3N2O/c14-13(15,16)2-1-11(19)18-9-5-12(6-10-18)3-7-17-8-4-12/h17H,1-10H2
InChIKeyMVJSVPNJNPQSDW-UHFFFAOYSA-N
XLogP2.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one (CID 56878074) is 1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1CCC2(CCNCC2)CC1.
What is the InChIKey of 1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is MVJSVPNJNPQSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c14-13(15,16)2-1-11(19)18-9-5-12(6-10-18)3-7-17-8-4-12/h17H,1-10H2.
What are the key properties of 1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one?
1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 278.32 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazaspiro[5.5]undecan-3-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 56878074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).