1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

C12H13F6N3O — CID 832106

IUPAC1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)Nc1cccc(C)n1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6N3O/c1-3-10(11(13,14)15,12(16,17)18)21-9(22)20-8-6-4-5-7(2)19-8/h4-6H,3H2,1-2H3,(H2,19,20,21,22)
InChIKeyAOAIQQOQGOURMU-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.78
Rot. Bonds3

About 1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 832106) has the molecular formula C12H13F6N3O and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID832106
Molecular FormulaC12H13F6N3O
Molecular Weight329.24 g/mol
Exact Mass329.10
IUPAC Name1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)Nc1cccc(C)n1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6N3O/c1-3-10(11(13,14)15,12(16,17)18)21-9(22)20-8-6-4-5-7(2)19-8/h4-6H,3H2,1-2H3,(H2,19,20,21,22)
InChIKeyAOAIQQOQGOURMU-UHFFFAOYSA-N
XLogP3.78
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 832106) is 1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCC(NC(=O)Nc1cccc(C)n1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is AOAIQQOQGOURMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N3O/c1-3-10(11(13,14)15,12(16,17)18)21-9(22)20-8-6-4-5-7(2)19-8/h4-6H,3H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 329.24 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 832106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).