1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one

C13H16F3N3O — CID 158581338

IUPAC1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)nn1)CC1CCNCC1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)12-2-1-10(18-19-12)8-11(20)7-9-3-5-17-6-4-9/h1-2,9,17H,3-8H2
InChIKeyHTHCMFIXBATNAC-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.00
Rot. Bonds4

About 1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one

1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one (PubChem CID 158581338) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one
PubChem CID158581338
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC Name1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)nn1)CC1CCNCC1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)12-2-1-10(18-19-12)8-11(20)7-9-3-5-17-6-4-9/h1-2,9,17H,3-8H2
InChIKeyHTHCMFIXBATNAC-UHFFFAOYSA-N
XLogP2.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one?
The IUPAC name of 1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one (CID 158581338) is 1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one.
What is the SMILES notation for 1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one?
The canonical SMILES for 1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one is O=C(Cc1ccc(C(F)(F)F)nn1)CC1CCNCC1.
What is the InChIKey of 1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one?
The InChIKey is HTHCMFIXBATNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c14-13(15,16)12-2-1-10(18-19-12)8-11(20)7-9-3-5-17-6-4-9/h1-2,9,17H,3-8H2.
What are the key properties of 1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one?
1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one has a molecular weight of 287.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-yl-3-[6-(trifluoromethyl)pyridazin-3-yl]propan-2-one is sourced from PubChem (CID 158581338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).