2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione

C7H8F3N3O2 — CID 43752784

IUPAC2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione
SMILESNCC(n1[nH]c(=O)ccc1=O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)4(3-11)13-6(15)2-1-5(14)12-13/h1-2,4H,3,11H2,(H,12,14)
InChIKeyDHQRQCDVPUWRFC-UHFFFAOYSA-N
MW223.15 g/mol
LogP-0.40
Rot. Bonds2

About 2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione

2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione (PubChem CID 43752784) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione
PubChem CID43752784
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione
SMILESNCC(n1[nH]c(=O)ccc1=O)C(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)4(3-11)13-6(15)2-1-5(14)12-13/h1-2,4H,3,11H2,(H,12,14)
InChIKeyDHQRQCDVPUWRFC-UHFFFAOYSA-N
XLogP-0.40
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione (CID 43752784) is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione is NCC(n1[nH]c(=O)ccc1=O)C(F)(F)F.
What is the InChIKey of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione?
The InChIKey is DHQRQCDVPUWRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c8-7(9,10)4(3-11)13-6(15)2-1-5(14)12-13/h1-2,4H,3,11H2,(H,12,14).
What are the key properties of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione?
2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione has a molecular weight of 223.15 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 43752784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).