3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione

C13H20F3N3O2 — CID 43752796

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione
SMILESNCC(N1C(=O)NC2(CCCCCCC2)C1=O)C(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c14-13(15,16)9(8-17)19-10(20)12(18-11(19)21)6-4-2-1-3-5-7-12/h9H,1-8,17H2,(H,18,21)
InChIKeySTVSZMPXVNGDFZ-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.91
Rot. Bonds2

About 3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione

3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione (PubChem CID 43752796) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione
PubChem CID43752796
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione
SMILESNCC(N1C(=O)NC2(CCCCCCC2)C1=O)C(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c14-13(15,16)9(8-17)19-10(20)12(18-11(19)21)6-4-2-1-3-5-7-12/h9H,1-8,17H2,(H,18,21)
InChIKeySTVSZMPXVNGDFZ-UHFFFAOYSA-N
XLogP1.91
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione (CID 43752796) is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione is NCC(N1C(=O)NC2(CCCCCCC2)C1=O)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The InChIKey is STVSZMPXVNGDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c14-13(15,16)9(8-17)19-10(20)12(18-11(19)21)6-4-2-1-3-5-7-12/h9H,1-8,17H2,(H,18,21).
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione?
3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione has a molecular weight of 307.32 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-1,3-diazaspiro[4.7]dodecane-2,4-dione is sourced from PubChem (CID 43752796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).