2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate

C8H8F3N3O2 — CID 106832066

IUPAC2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate
SMILESO=C(NCc1cccnn1)OCC(F)(F)F
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)5-16-7(15)12-4-6-2-1-3-13-14-6/h1-3H,4-5H2,(H,12,15)
InChIKeyMGNSFLQQUHUHFL-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.27
Rot. Bonds3

About 2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate

2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate (PubChem CID 106832066) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate
PubChem CID106832066
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Name2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate
SMILESO=C(NCc1cccnn1)OCC(F)(F)F
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)5-16-7(15)12-4-6-2-1-3-13-14-6/h1-3H,4-5H2,(H,12,15)
InChIKeyMGNSFLQQUHUHFL-UHFFFAOYSA-N
XLogP1.27
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate (CID 106832066) is 2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate is O=C(NCc1cccnn1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate?
The InChIKey is MGNSFLQQUHUHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2/c9-8(10,11)5-16-7(15)12-4-6-2-1-3-13-14-6/h1-3H,4-5H2,(H,12,15).
What are the key properties of 2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate?
2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate has a molecular weight of 235.16 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(pyridazin-3-ylmethyl)carbamate is sourced from PubChem (CID 106832066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).