1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone

C13H21F3N2O — CID 126758721

IUPAC1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(CCC(F)(F)F)C2)CC1
InChIInChI=1S/C13H21F3N2O/c1-11(19)18-8-3-12(4-9-18)2-6-17(10-12)7-5-13(14,15)16/h2-10H2,1H3
InChIKeyMVXVXATXWMBSPZ-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.27
Rot. Bonds2

About 1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone

1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone (PubChem CID 126758721) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
PubChem CID126758721
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(CCC(F)(F)F)C2)CC1
InChIInChI=1S/C13H21F3N2O/c1-11(19)18-8-3-12(4-9-18)2-6-17(10-12)7-5-13(14,15)16/h2-10H2,1H3
InChIKeyMVXVXATXWMBSPZ-UHFFFAOYSA-N
XLogP2.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The IUPAC name of 1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone (CID 126758721) is 1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone.
What is the SMILES notation for 1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The canonical SMILES for 1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone is CC(=O)N1CCC2(CCN(CCC(F)(F)F)C2)CC1.
What is the InChIKey of 1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The InChIKey is MVXVXATXWMBSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-11(19)18-8-3-12(4-9-18)2-6-17(10-12)7-5-13(14,15)16/h2-10H2,1H3.
What are the key properties of 1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 278.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 126758721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).