4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H15BrF3N3O — CID 114431183

IUPAC4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NC2CCCCC2)cnn1CC(F)(F)F
InChIInChI=1S/C12H15BrF3N3O/c13-10-9(18-8-4-2-1-3-5-8)6-17-19(11(10)20)7-12(14,15)16/h6,8,18H,1-5,7H2
InChIKeyIKVALPIABFXPRY-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.31
Rot. Bonds3

About 4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114431183) has the molecular formula C12H15BrF3N3O and a molecular weight of 354.17 g/mol. Its IUPAC name is 4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114431183
Molecular FormulaC12H15BrF3N3O
Molecular Weight354.17 g/mol
Exact Mass353.04
IUPAC Name4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NC2CCCCC2)cnn1CC(F)(F)F
InChIInChI=1S/C12H15BrF3N3O/c13-10-9(18-8-4-2-1-3-5-8)6-17-19(11(10)20)7-12(14,15)16/h6,8,18H,1-5,7H2
InChIKeyIKVALPIABFXPRY-UHFFFAOYSA-N
XLogP3.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432918
4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435298
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
4-chloro-5-(cyclobutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437020
4-bromo-5-(dicyclopropylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435685
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106027126
4-chloro-5-[(4-hydroxycyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104966727
5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445328
4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107866033
4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107850388
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide
CID 106337788

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114431183) is 4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=c1c(Br)c(NC2CCCCC2)cnn1CC(F)(F)F.
What is the InChIKey of 4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is IKVALPIABFXPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3O/c13-10-9(18-8-4-2-1-3-5-8)6-17-19(11(10)20)7-12(14,15)16/h6,8,18H,1-5,7H2.
What are the key properties of 4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 354.17 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114431183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).