1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea

C11H11F6N3O — CID 659564

IUPAC1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea
SMILESCC(NC(=O)NCc1cccnc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H11F6N3O/c1-9(10(12,13)14,11(15,16)17)20-8(21)19-6-7-3-2-4-18-5-7/h2-5H,6H2,1H3,(H2,19,20,21)
InChIKeyUGNUYLYQBRSZJT-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.76
Rot. Bonds3

About 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea (PubChem CID 659564) 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-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea
PubChem CID659564
Molecular FormulaC11H11F6N3O
Molecular Weight315.22 g/mol
Exact Mass315.08
IUPAC Name1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea
SMILESCC(NC(=O)NCc1cccnc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H11F6N3O/c1-9(10(12,13)14,11(15,16)17)20-8(21)19-6-7-3-2-4-18-5-7/h2-5H,6H2,1H3,(H2,19,20,21)
InChIKeyUGNUYLYQBRSZJT-UHFFFAOYSA-N
XLogP2.76
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea
CID 108865842
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
CID 16764154
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-(pyridin-3-ylmethyl)urea
CID 113216776
1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 36873268
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea
CID 108910928
1-N,1-N'-bis(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976772
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea (CID 659564) is 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea is CC(NC(=O)NCc1cccnc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea?
The InChIKey is UGNUYLYQBRSZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6N3O/c1-9(10(12,13)14,11(15,16)17)20-8(21)19-6-7-3-2-4-18-5-7/h2-5H,6H2,1H3,(H2,19,20,21).
What are the key properties of 1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea?
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea has a molecular weight of 315.22 g/mol, XLogP of 2.76, 3 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-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 659564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).