tert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H22F3N3O5 — CID 170598876

IUPACtert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)c(CO)nn1
InChIInChI=1S/C16H22F3N3O5/c1-14(2,3)26-12(24)22(13(25)27-15(4,5)6)11-7-9(16(17,18)19)10(8-23)20-21-11/h7,23H,8H2,1-6H3
InChIKeyAEVYOAPDWSFICW-UHFFFAOYSA-N
MW393.36 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 170598876) has the molecular formula C16H22F3N3O5 and a molecular weight of 393.36 g/mol. Its IUPAC name is tert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID170598876
Molecular FormulaC16H22F3N3O5
Molecular Weight393.36 g/mol
Exact Mass393.15
IUPAC Nametert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)c(CO)nn1
InChIInChI=1S/C16H22F3N3O5/c1-14(2,3)26-12(24)22(13(25)27-15(4,5)6)11-7-9(16(17,18)19)10(8-23)20-21-11/h7,23H,8H2,1-6H3
InChIKeyAEVYOAPDWSFICW-UHFFFAOYSA-N
XLogP3.66
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 170598876) is tert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)c(CO)nn1.
What is the InChIKey of tert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is AEVYOAPDWSFICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O5/c1-14(2,3)26-12(24)22(13(25)27-15(4,5)6)11-7-9(16(17,18)19)10(8-23)20-21-11/h7,23H,8H2,1-6H3.
What are the key properties of tert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 393.36 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(hydroxymethyl)-5-(trifluoromethyl)pyridazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 170598876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).