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

C15H17F3N2O4 — CID 22380580

IUPAC4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COc2ccccc2N1C1CCNCC1
InChIInChI=1S/C13H16N2O2.C2HF3O2/c16-13-9-17-12-4-2-1-3-11(12)15(13)10-5-7-14-8-6-10;3-2(4,5)1(6)7/h1-4,10,14H,5-9H2;(H,6,7)
InChIKeyMKZUUQKMJLNJJQ-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.80
Rot. Bonds1

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

4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 22380580) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID22380580
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COc2ccccc2N1C1CCNCC1
InChIInChI=1S/C13H16N2O2.C2HF3O2/c16-13-9-17-12-4-2-1-3-11(12)15(13)10-5-7-14-8-6-10;3-2(4,5)1(6)7/h1-4,10,14H,5-9H2;(H,6,7)
InChIKeyMKZUUQKMJLNJJQ-UHFFFAOYSA-N
XLogP1.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid (CID 22380580) is 4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COc2ccccc2N1C1CCNCC1.
What is the InChIKey of 4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is MKZUUQKMJLNJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C2HF3O2/c16-13-9-17-12-4-2-1-3-11(12)15(13)10-5-7-14-8-6-10;3-2(4,5)1(6)7/h1-4,10,14H,5-9H2;(H,6,7).
What are the key properties of 4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid?
4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 346.31 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22380580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).