4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C13H17ClF3N3O — CID 114432436

IUPAC4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC1CCCCC1Nc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C13H17ClF3N3O/c1-8-4-2-3-5-9(8)19-10-6-18-20(7-13(15,16)17)12(21)11(10)14/h6,8-9,19H,2-5,7H2,1H3
InChIKeyJKGIQNFJBGZGCB-UHFFFAOYSA-N
MW323.75 g/mol
LogP3.45
Rot. Bonds3

About 4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114432436) has the molecular formula C13H17ClF3N3O and a molecular weight of 323.75 g/mol. Its IUPAC name is 4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114432436
Molecular FormulaC13H17ClF3N3O
Molecular Weight323.75 g/mol
Exact Mass323.10
IUPAC Name4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC1CCCCC1Nc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C13H17ClF3N3O/c1-8-4-2-3-5-9(8)19-10-6-18-20(7-13(15,16)17)12(21)11(10)14/h6,8-9,19H,2-5,7H2,1H3
InChIKeyJKGIQNFJBGZGCB-UHFFFAOYSA-N
XLogP3.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114432436) is 4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC1CCCCC1Nc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is JKGIQNFJBGZGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O/c1-8-4-2-3-5-9(8)19-10-6-18-20(7-13(15,16)17)12(21)11(10)14/h6,8-9,19H,2-5,7H2,1H3.
What are the key properties of 4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 323.75 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114432436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).