1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea

C11H11F6N3O — CID 840353

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea
SMILESCc1cccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C11H11F6N3O/c1-6-4-3-5-7(18-6)19-8(21)20-9(2,10(12,13)14)11(15,16)17/h3-5H,1-2H3,(H2,18,19,20,21)
InChIKeyXDMYKQTYPUPYHM-UHFFFAOYSA-N
MW315.22 g/mol
LogP3.39
Rot. Bonds2

About 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea (PubChem CID 840353) has the molecular formula C11H11F6N3O and a molecular weight of 315.22 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea
PubChem CID840353
Molecular FormulaC11H11F6N3O
Molecular Weight315.22 g/mol
Exact Mass315.08
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea
SMILESCc1cccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C11H11F6N3O/c1-6-4-3-5-7(18-6)19-8(21)20-9(2,10(12,13)14)11(15,16)17/h3-5H,1-2H3,(H2,18,19,20,21)
InChIKeyXDMYKQTYPUPYHM-UHFFFAOYSA-N
XLogP3.39
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea with MolForge

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Related Compounds

2-Amino-6-methylpyridine
CID 15765
N,N'-2,6-Pyridinediylbisacetamide
CID 95139
N-(6-Methyl-2-pyridinyl)-N'-phenylurea
CID 306458
2-Amino-6-(trifluoromethyl)pyridine
CID 821024
1-(4-Fluorophenyl)-3-(6-methylpyridin-2-yl)urea
CID 310683
2-Acetamido-6-methylpyridine
CID 220486
2-Acetoacetamido-6-methylpyridine
CID 268310
(6-Methylpyridin-2-yl)thiourea
CID 685983
N-(4-methylphenyl)-N'-(6-methylpyridin-2-yl)urea
CID 3966223
N-(6-methyl-2-pyridinyl)-N'-(2,2,2-trifluoroethyl)urea
CID 934768
1-Benzyl-3-(6-methylpyridin-2-yl)urea
CID 16764115
1,1'-Pyridine-2,6-diylbis(3-methylurea)
CID 661800

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea (CID 840353) is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea is Cc1cccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea?
The InChIKey is XDMYKQTYPUPYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6N3O/c1-6-4-3-5-7(18-6)19-8(21)20-9(2,10(12,13)14)11(15,16)17/h3-5H,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea?
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea has a molecular weight of 315.22 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(6-methyl-2-pyridinyl)urea is sourced from PubChem (CID 840353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).