5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid

C13H10F3N3O2 — CID 106897808

IUPAC5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(NCc2cccnn2)ccc1C(F)(F)F
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)11-4-3-8(6-10(11)12(20)21)17-7-9-2-1-5-18-19-9/h1-6,17H,7H2,(H,20,21)
InChIKeySUOBJFAQSOTOOO-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.81
Rot. Bonds4

About 5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid

5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 106897808) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID106897808
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(NCc2cccnn2)ccc1C(F)(F)F
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)11-4-3-8(6-10(11)12(20)21)17-7-9-2-1-5-18-19-9/h1-6,17H,7H2,(H,20,21)
InChIKeySUOBJFAQSOTOOO-UHFFFAOYSA-N
XLogP2.81
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid
CID 115522252
5-(2-methylprop-2-enylamino)-2-(trifluoromethyl)benzoic acid
CID 114619119
4-(pyridin-4-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62710278
2-(pyridazin-3-ylmethylamino)quinoline-5-carboxylic acid
CID 106896431
2-methyl-4-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine
CID 106894769
4-methyl-2-(pyridazin-3-ylmethylamino)pyrimidine-5-carboxylic acid
CID 106896468
3-(pyridazin-3-ylmethylamino)pyrazine-2-carboxylic acid
CID 106897804
5-[2-(cyclopenten-1-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
CID 106178585
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid
CID 106896435
3,3,3-trifluoro-2-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)propanoic acid
CID 106897256
4-(2-pyrazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711712

Frequently Asked Questions

What is the IUPAC name of 5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid (CID 106897808) is 5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid is O=C(O)c1cc(NCc2cccnn2)ccc1C(F)(F)F.
What is the InChIKey of 5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is SUOBJFAQSOTOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c14-13(15,16)11-4-3-8(6-10(11)12(20)21)17-7-9-2-1-5-18-19-9/h1-6,17H,7H2,(H,20,21).
What are the key properties of 5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid?
5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 297.24 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridazin-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 106897808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).