12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid

C14H21F3N2O4 — CID 118560861

IUPAC12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CCNCC2)OC2(CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N2O2.C2HF3O2/c1-2-14-9-11(5-7-13-8-6-11)16-12(3-4-12)10(14)15;3-2(4,5)1(6)7/h13H,2-9H2,1H3;(H,6,7)
InChIKeyMXBWDGWHKSQKJT-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.15
Rot. Bonds1

About 12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid

12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid (PubChem CID 118560861) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is 12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid
PubChem CID118560861
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Name12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CCNCC2)OC2(CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N2O2.C2HF3O2/c1-2-14-9-11(5-7-13-8-6-11)16-12(3-4-12)10(14)15;3-2(4,5)1(6)7/h13H,2-9H2,1H3;(H,6,7)
InChIKeyMXBWDGWHKSQKJT-UHFFFAOYSA-N
XLogP1.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid (CID 118560861) is 12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid is CCN1CC2(CCNCC2)OC2(CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid?
The InChIKey is MXBWDGWHKSQKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2.C2HF3O2/c1-2-14-9-11(5-7-13-8-6-11)16-12(3-4-12)10(14)15;3-2(4,5)1(6)7/h13H,2-9H2,1H3;(H,6,7).
What are the key properties of 12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid?
12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid has a molecular weight of 338.33 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118560861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).