3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid

C18H12F3N3O2 — CID 138681852

IUPAC3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cccnn2)c1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)12-4-6-13(7-5-12)23-15-8-3-11(17(25)26)10-14(15)16-2-1-9-22-24-16/h1-10,23H,(H,25,26)
InChIKeyJUGCTTJPNKPBBE-UHFFFAOYSA-N
MW359.31 g/mol
LogP4.60
Rot. Bonds4

About 3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid

3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid (PubChem CID 138681852) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid
PubChem CID138681852
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cccnn2)c1
InChIInChI=1S/C18H12F3N3O2/c19-18(20,21)12-4-6-13(7-5-12)23-15-8-3-11(17(25)26)10-14(15)16-2-1-9-22-24-16/h1-10,23H,(H,25,26)
InChIKeyJUGCTTJPNKPBBE-UHFFFAOYSA-N
XLogP4.60
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid (CID 138681852) is 3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid is O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cccnn2)c1.
What is the InChIKey of 3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is JUGCTTJPNKPBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-18(20,21)12-4-6-13(7-5-12)23-15-8-3-11(17(25)26)10-14(15)16-2-1-9-22-24-16/h1-10,23H,(H,25,26).
What are the key properties of 3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid?
3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 359.31 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 138681852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).