3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine

C13H19F3N4 — CID 134595714

IUPAC3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine
SMILESCC(C)(C)c1ccc(N2CCN[C@H](C(F)(F)F)C2)nn1
InChIInChI=1S/C13H19F3N4/c1-12(2,3)9-4-5-11(19-18-9)20-7-6-17-10(8-20)13(14,15)16/h4-5,10,17H,6-8H2,1-3H3/t10-/m0/s1
InChIKeyUYVRXIKMUKILQR-JTQLQIEISA-N
MW288.32 g/mol
LogP2.11
Rot. Bonds1

About 3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine

3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine (PubChem CID 134595714) has the molecular formula C13H19F3N4 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine.

Molecular Properties

Compound Name3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine
PubChem CID134595714
Molecular FormulaC13H19F3N4
Molecular Weight288.32 g/mol
Exact Mass288.16
IUPAC Name3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine
SMILESCC(C)(C)c1ccc(N2CCN[C@H](C(F)(F)F)C2)nn1
InChIInChI=1S/C13H19F3N4/c1-12(2,3)9-4-5-11(19-18-9)20-7-6-17-10(8-20)13(14,15)16/h4-5,10,17H,6-8H2,1-3H3/t10-/m0/s1
InChIKeyUYVRXIKMUKILQR-JTQLQIEISA-N
XLogP2.11
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Jnj-37822681
CID 16058752
N,N-Dimethyl-N''-(4-methyl-6-phenyl-pyridazin-3-yl)-ethane-1,2-diamine
CID 6410805
N,N-Diethyl-N''-(4-methyl-6-phenyl-pyridazin-3-yl)-ethane-1,2-diamine
CID 6410807
(4-Methyl-6-phenyl-pyridazin-3-yl)-(2-piperidin-1-yl-ethyl)-amine; hydrochloride
CID 3088563
3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-, hydrochloride (1:2)
CID 91826482
N-methyl-1-(6-phenylpyridazin-3-yl)pyrrolidin-3-amine
CID 46225185
4-methyl-6-phenyl-N-(2-piperidin-1-ylethyl)pyridazin-3-amine;hydrochloride
CID 45265464
N-(4-methyl-6-phenylpyridazin-3-yl)-N',N'-dipropylethane-1,2-diamine
CID 6410809
(6-Phenyl-pyridazin-3-yl)-(2-piperidin-1-yl-ethyl)-amine; hydrochloride
CID 44275223
N,N-Diethyl-N''-(6-phenyl-5-propyl-pyridazin-3-yl)-ethane-1,2-diamine
CID 14700611
1-(6-Methylpyridazin-3-yl)piperidin-3-amine
CID 53532673
2-N-(4-methyl-6-phenylpyridazin-3-yl)propane-1,2-diamine
CID 14450214

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine?
The IUPAC name of 3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine (CID 134595714) is 3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine.
What is the SMILES notation for 3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine?
The canonical SMILES for 3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine is CC(C)(C)c1ccc(N2CCN[C@H](C(F)(F)F)C2)nn1.
What is the InChIKey of 3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine?
The InChIKey is UYVRXIKMUKILQR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19F3N4/c1-12(2,3)9-4-5-11(19-18-9)20-7-6-17-10(8-20)13(14,15)16/h4-5,10,17H,6-8H2,1-3H3/t10-/m0/s1.
What are the key properties of 3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine?
3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine has a molecular weight of 288.32 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyridazine is sourced from PubChem (CID 134595714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).