1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid

C11H18F3N3O3 — CID 157051940

IUPAC1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCCN1C1CCNCC1
InChIInChI=1S/C9H17N3O.C2HF3O2/c13-9-11-4-1-7-12(9)8-2-5-10-6-3-8;3-2(4,5)1(6)7/h8,10H,1-7H2,(H,11,13);(H,6,7)
InChIKeyAAHQHQLKJUFJKU-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.79
Rot. Bonds1

About 1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid

1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 157051940) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
PubChem CID157051940
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Name1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCCN1C1CCNCC1
InChIInChI=1S/C9H17N3O.C2HF3O2/c13-9-11-4-1-7-12(9)8-2-5-10-6-3-8;3-2(4,5)1(6)7/h8,10H,1-7H2,(H,11,13);(H,6,7)
InChIKeyAAHQHQLKJUFJKU-UHFFFAOYSA-N
XLogP0.79
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid (CID 157051940) is 1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCCCN1C1CCNCC1.
What is the InChIKey of 1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is AAHQHQLKJUFJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O.C2HF3O2/c13-9-11-4-1-7-12(9)8-2-5-10-6-3-8;3-2(4,5)1(6)7/h8,10H,1-7H2,(H,11,13);(H,6,7).
What are the key properties of 1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid?
1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 297.28 g/mol, XLogP of 0.79, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-yl-1,3-diazinan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157051940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).