2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C17H24F5N3O2 — CID 170411849

IUPAC2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCN(C(=O)C(F)(F)C(F)(F)F)CC2)C(=O)N1C(C)C
InChIInChI=1S/C17H24F5N3O2/c1-4-5-6-12-23-15(13(26)25(12)11(2)3)7-9-24(10-8-15)14(27)16(18,19)17(20,21)22/h11H,4-10H2,1-3H3
InChIKeyQURNWHRYAKPMQN-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.38
Rot. Bonds5

About 2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 170411849) has the molecular formula C17H24F5N3O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID170411849
Molecular FormulaC17H24F5N3O2
Molecular Weight397.39 g/mol
Exact Mass397.18
IUPAC Name2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCN(C(=O)C(F)(F)C(F)(F)F)CC2)C(=O)N1C(C)C
InChIInChI=1S/C17H24F5N3O2/c1-4-5-6-12-23-15(13(26)25(12)11(2)3)7-9-24(10-8-15)14(27)16(18,19)17(20,21)22/h11H,4-10H2,1-3H3
InChIKeyQURNWHRYAKPMQN-UHFFFAOYSA-N
XLogP3.38
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 170411849) is 2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CCCCC1=NC2(CCN(C(=O)C(F)(F)C(F)(F)F)CC2)C(=O)N1C(C)C.
What is the InChIKey of 2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is QURNWHRYAKPMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F5N3O2/c1-4-5-6-12-23-15(13(26)25(12)11(2)3)7-9-24(10-8-15)14(27)16(18,19)17(20,21)22/h11H,4-10H2,1-3H3.
What are the key properties of 2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 397.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 170411849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).