2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H7F3N4O2 — CID 80508659

IUPAC2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESN#Cc1ccnnc1N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H7F3N4O2/c10-9(11,12)5-16(4-7(17)18)8-6(3-13)1-2-14-15-8/h1-2H,4-5H2,(H,17,18)
InChIKeyBJGJQXWLKJSADM-UHFFFAOYSA-N
MW260.17 g/mol
LogP0.80
Rot. Bonds4

About 2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 80508659) has the molecular formula C9H7F3N4O2 and a molecular weight of 260.17 g/mol. Its IUPAC name is 2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID80508659
Molecular FormulaC9H7F3N4O2
Molecular Weight260.17 g/mol
Exact Mass260.05
IUPAC Name2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESN#Cc1ccnnc1N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H7F3N4O2/c10-9(11,12)5-16(4-7(17)18)8-6(3-13)1-2-14-15-8/h1-2H,4-5H2,(H,17,18)
InChIKeyBJGJQXWLKJSADM-UHFFFAOYSA-N
XLogP0.80
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Cyanopyridazin-3-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 80508515
2-[(4-Cyanopyridazin-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 80508731
3-[Methyl(3,3,3-trifluoropropyl)amino]pyridazine-4-carbonitrile
CID 80510034
3-[Ethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbonitrile
CID 80510466
3-[Methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbonitrile
CID 80510520
3-[Propyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbonitrile
CID 80510563
3-[2,2-Difluoroethyl(2-hydroxyethyl)amino]pyridazine-4-carbonitrile
CID 107479548
3-[3-Hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]pyridazine-4-carbonitrile
CID 112737637
3-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbonitrile
CID 113964303
3-[2,2-Difluoroethyl(methyl)amino]pyridazine-4-carbonitrile
CID 116314963
2-[4-(4-Cyanopyridazin-3-yl)piperazin-1-yl]acetic acid
CID 80507732
4-[(4-Cyanopyridazin-3-yl)-methylamino]butanoic acid
CID 80507755

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 80508659) is 2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is N#Cc1ccnnc1N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BJGJQXWLKJSADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O2/c10-9(11,12)5-16(4-7(17)18)8-6(3-13)1-2-14-15-8/h1-2H,4-5H2,(H,17,18).
What are the key properties of 2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 260.17 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanopyridazin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 80508659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).