2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione

C8H10F3N3O2 — CID 43753206

IUPAC2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione
SMILESNCCC(n1[nH]c(=O)ccc1=O)C(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)5(3-4-12)14-7(16)2-1-6(15)13-14/h1-2,5H,3-4,12H2,(H,13,15)
InChIKeyJYYBAZRTNYPPDV-UHFFFAOYSA-N
MW237.18 g/mol
LogP-0.01
Rot. Bonds3

About 2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione

2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione (PubChem CID 43753206) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione
PubChem CID43753206
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione
SMILESNCCC(n1[nH]c(=O)ccc1=O)C(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)5(3-4-12)14-7(16)2-1-6(15)13-14/h1-2,5H,3-4,12H2,(H,13,15)
InChIKeyJYYBAZRTNYPPDV-UHFFFAOYSA-N
XLogP-0.01
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2,2-trifluoroethyl)-1H-pyridazine-3,6-dione
CID 138715541
2-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-pyridazine-3,6-dione
CID 43752784
2-[2-(aminomethyl)-3,3,3-trifluoropropyl]-1H-pyridazine-3,6-dione
CID 103366512
1-(2-Amino-1-methylbutyl)-1,2-dihydro-3,6-pyridazinedione
CID 16782849
2-(3-aminopropyl)-1H-pyridazine-3,6-dione
CID 16783899
2-(4-aminobutyl)-1H-pyridazine-3,6-dione
CID 20114400
2-(1-aminopentan-3-yl)-1H-pyridazine-3,6-dione
CID 43428362
2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione
CID 61387018
2-[3-(cyclopropylamino)propyl]-1H-pyridazine-3,6-dione
CID 61387019
2-[3-(methylamino)propyl]-1H-pyridazine-3,6-dione
CID 61387021
2-[3-(ethylamino)propyl]-1H-pyridazine-3,6-dione
CID 61387034
2-(5-aminopentyl)-1H-pyridazine-3,6-dione
CID 61524801

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione (CID 43753206) is 2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione is NCCC(n1[nH]c(=O)ccc1=O)C(F)(F)F.
What is the InChIKey of 2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione?
The InChIKey is JYYBAZRTNYPPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c9-8(10,11)5(3-4-12)14-7(16)2-1-6(15)13-14/h1-2,5H,3-4,12H2,(H,13,15).
What are the key properties of 2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione?
2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione has a molecular weight of 237.18 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,1,1-trifluorobutan-2-yl)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 43753206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).