5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H10ClF3N4O — CID 114444736

IUPAC5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESNc1ccc(Nc2cnn(CC(F)(F)F)c(=O)c2Cl)cc1
InChIInChI=1S/C12H10ClF3N4O/c13-10-9(19-8-3-1-7(17)2-4-8)5-18-20(11(10)21)6-12(14,15)16/h1-5,19H,6,17H2
InChIKeyXZVDYVUMHRGSGF-UHFFFAOYSA-N
MW318.69 g/mol
LogP2.78
Rot. Bonds3

About 5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114444736) has the molecular formula C12H10ClF3N4O and a molecular weight of 318.69 g/mol. Its IUPAC name is 5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114444736
Molecular FormulaC12H10ClF3N4O
Molecular Weight318.69 g/mol
Exact Mass318.05
IUPAC Name5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESNc1ccc(Nc2cnn(CC(F)(F)F)c(=O)c2Cl)cc1
InChIInChI=1S/C12H10ClF3N4O/c13-10-9(19-8-3-1-7(17)2-4-8)5-18-20(11(10)21)6-12(14,15)16/h1-5,19H,6,17H2
InChIKeyXZVDYVUMHRGSGF-UHFFFAOYSA-N
XLogP2.78
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.69
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(4-aminoanilino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114444749
4-chloro-5-(pentan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431618
4-chloro-5-(prop-2-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436888
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439421
4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441809
4-chloro-5-(cyclobutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437020
4-chloro-5-(2-chloroprop-2-enylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441931
5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445709
5-(1-aminobutan-2-ylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445661
4-chloro-5-(2-cyclopropylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439470
5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438427
4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432239

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114444736) is 5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is Nc1ccc(Nc2cnn(CC(F)(F)F)c(=O)c2Cl)cc1.
What is the InChIKey of 5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is XZVDYVUMHRGSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O/c13-10-9(19-8-3-1-7(17)2-4-8)5-18-20(11(10)21)6-12(14,15)16/h1-5,19H,6,17H2.
What are the key properties of 5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 318.69 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminoanilino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114444736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).