tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine

C20H24F4N4O2 — CID 174582941

IUPACtert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine
SMILESCC(C)(C)OC=O.Fc1ccc(-c2cc(N3CCNCC3)nnc2C(F)(F)F)cc1
InChIInChI=1S/C15H14F4N4.C5H10O2/c16-11-3-1-10(2-4-11)12-9-13(23-7-5-20-6-8-23)21-22-14(12)15(17,18)19;1-5(2,3)7-4-6/h1-4,9,20H,5-8H2;4H,1-3H3
InChIKeyAYZGZMPSKYJRJA-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.67
Rot. Bonds3

About tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine

tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine (PubChem CID 174582941) has the molecular formula C20H24F4N4O2 and a molecular weight of 428.43 g/mol. Its IUPAC name is tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Nametert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine
PubChem CID174582941
Molecular FormulaC20H24F4N4O2
Molecular Weight428.43 g/mol
Exact Mass428.18
IUPAC Nametert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine
SMILESCC(C)(C)OC=O.Fc1ccc(-c2cc(N3CCNCC3)nnc2C(F)(F)F)cc1
InChIInChI=1S/C15H14F4N4.C5H10O2/c16-11-3-1-10(2-4-11)12-9-13(23-7-5-20-6-8-23)21-22-14(12)15(17,18)19;1-5(2,3)7-4-6/h1-4,9,20H,5-8H2;4H,1-3H3
InChIKeyAYZGZMPSKYJRJA-UHFFFAOYSA-N
XLogP3.67
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine
CID 24880031
tert-butyl formate;3-fluoro-4-piperazin-1-ylphenol
CID 174458308
tert-butyl formate;[3-(4-piperazin-1-ylpyrimidin-2-yl)phenyl]methanol
CID 160767417
tert-butyl formate;3-fluoro-4-[[3-(4-piperazin-1-ylphenyl)-4-pyridinyl]oxy]aniline
CID 157133400
tert-butyl formate;1-(2-fluoronaphthalen-1-yl)piperazine
CID 158716075
tert-butyl formate;4-piperazin-1-ylbenzaldehyde
CID 175192422
tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 174629991
(2-bromo-5-piperazin-1-ylphenyl)methanol;tert-butyl formate
CID 174928802
tert-butyl formate;4-piperazin-1-ylpyridin-3-amine
CID 174601786
tert-butyl formate;1-(3-iodophenyl)piperazine
CID 159699991
1-[5-(1,1-difluoroethyl)-6-methyl-2-pyridinyl]piperazine
CID 162549104
4-(2-piperazin-1-yl-4-pyridinyl)-8-(trifluoromethyl)quinoline;tetrahydrochloride
CID 171686354

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine?
The IUPAC name of tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine (CID 174582941) is tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine.
What is the SMILES notation for tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine?
The canonical SMILES for tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine is CC(C)(C)OC=O.Fc1ccc(-c2cc(N3CCNCC3)nnc2C(F)(F)F)cc1.
What is the InChIKey of tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine?
The InChIKey is AYZGZMPSKYJRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N4.C5H10O2/c16-11-3-1-10(2-4-11)12-9-13(23-7-5-20-6-8-23)21-22-14(12)15(17,18)19;1-5(2,3)7-4-6/h1-4,9,20H,5-8H2;4H,1-3H3.
What are the key properties of tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine?
tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine has a molecular weight of 428.43 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-(4-fluorophenyl)-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine is sourced from PubChem (CID 174582941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).