2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane

C17H31F4NO — CID 142227834

IUPAC2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane
SMILESCC.CC.CCC(=O)C(N)CC1CCC2(CC1)C(F)(F)C2(F)F
InChIInChI=1S/C13H19F4NO.2C2H6/c1-2-10(19)9(18)7-8-3-5-11(6-4-8)12(14,15)13(11,16)17;2*1-2/h8-9H,2-7,18H2,1H3;2*1-2H3
InChIKeyUTUSHQFTVMRVNU-UHFFFAOYSA-N
MW341.43 g/mol
LogP5.20
Rot. Bonds4

About 2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane

2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane (PubChem CID 142227834) has the molecular formula C17H31F4NO and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane.

Molecular Properties

Compound Name2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane
PubChem CID142227834
Molecular FormulaC17H31F4NO
Molecular Weight341.43 g/mol
Exact Mass341.23
IUPAC Name2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane
SMILESCC.CC.CCC(=O)C(N)CC1CCC2(CC1)C(F)(F)C2(F)F
InChIInChI=1S/C13H19F4NO.2C2H6/c1-2-10(19)9(18)7-8-3-5-11(6-4-8)12(14,15)13(11,16)17;2*1-2/h8-9H,2-7,18H2,1H3;2*1-2H3
InChIKeyUTUSHQFTVMRVNU-UHFFFAOYSA-N
XLogP5.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.43
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane?
The IUPAC name of 2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane (CID 142227834) is 2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane.
What is the SMILES notation for 2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane?
The canonical SMILES for 2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane is CC.CC.CCC(=O)C(N)CC1CCC2(CC1)C(F)(F)C2(F)F.
What is the InChIKey of 2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane?
The InChIKey is UTUSHQFTVMRVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F4NO.2C2H6/c1-2-10(19)9(18)7-8-3-5-11(6-4-8)12(14,15)13(11,16)17;2*1-2/h8-9H,2-7,18H2,1H3;2*1-2H3.
What are the key properties of 2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane?
2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane has a molecular weight of 341.43 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,1,2,2-tetrafluorospiro[2.5]octan-6-yl)pentan-3-one;ethane is sourced from PubChem (CID 142227834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).