3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C12H16F3N3O3 — CID 110494010

IUPAC3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)N1C(=O)NC2(CCN(C(=O)C(F)(F)F)CC2)C1=O
InChIInChI=1S/C12H16F3N3O3/c1-7(2)18-8(19)11(16-10(18)21)3-5-17(6-4-11)9(20)12(13,14)15/h7H,3-6H2,1-2H3,(H,16,21)
InChIKeyKFRRKBWZOXLZKQ-UHFFFAOYSA-N
MW307.27 g/mol
LogP0.87
Rot. Bonds1

About 3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110494010) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110494010
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)N1C(=O)NC2(CCN(C(=O)C(F)(F)F)CC2)C1=O
InChIInChI=1S/C12H16F3N3O3/c1-7(2)18-8(19)11(16-10(18)21)3-5-17(6-4-11)9(20)12(13,14)15/h7H,3-6H2,1-2H3,(H,16,21)
InChIKeyKFRRKBWZOXLZKQ-UHFFFAOYSA-N
XLogP0.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.87
H-Bond Donors ≤ 51
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-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110494010) is 3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)N1C(=O)NC2(CCN(C(=O)C(F)(F)F)CC2)C1=O.
What is the InChIKey of 3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is KFRRKBWZOXLZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-7(2)18-8(19)11(16-10(18)21)3-5-17(6-4-11)9(20)12(13,14)15/h7H,3-6H2,1-2H3,(H,16,21).
What are the key properties of 3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 307.27 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110494010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).