3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea

C12H17F3N4O — CID 100666220

IUPAC3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
SMILESCN(CC(F)(F)F)C(=O)Nc1ccc(C(C)(C)C)nn1
InChIInChI=1S/C12H17F3N4O/c1-11(2,3)8-5-6-9(18-17-8)16-10(20)19(4)7-12(13,14)15/h5-6H,7H2,1-4H3,(H,16,18,20)
InChIKeyXYRNFKMHNQNWHP-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.80
Rot. Bonds2

About 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea

3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea (PubChem CID 100666220) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
PubChem CID100666220
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
SMILESCN(CC(F)(F)F)C(=O)Nc1ccc(C(C)(C)C)nn1
InChIInChI=1S/C12H17F3N4O/c1-11(2,3)8-5-6-9(18-17-8)16-10(20)19(4)7-12(13,14)15/h5-6H,7H2,1-4H3,(H,16,18,20)
InChIKeyXYRNFKMHNQNWHP-UHFFFAOYSA-N
XLogP2.80
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea (CID 100666220) is 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea is CN(CC(F)(F)F)C(=O)Nc1ccc(C(C)(C)C)nn1.
What is the InChIKey of 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is XYRNFKMHNQNWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-11(2,3)8-5-6-9(18-17-8)16-10(20)19(4)7-12(13,14)15/h5-6H,7H2,1-4H3,(H,16,18,20).
What are the key properties of 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea?
3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 290.29 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 100666220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).