1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea

C8H8F3N3O — CID 108865842

IUPAC1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea
SMILESO=C(NCc1cccnc1)NC(F)(F)F
InChIInChI=1S/C8H8F3N3O/c9-8(10,11)14-7(15)13-5-6-2-1-3-12-4-6/h1-4H,5H2,(H2,13,14,15)
InChIKeyTYHQQTAWJVCTEF-UHFFFAOYSA-N
MW219.17 g/mol
LogP1.40
Rot. Bonds2

About 1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea

1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea (PubChem CID 108865842) has the molecular formula C8H8F3N3O and a molecular weight of 219.17 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea
PubChem CID108865842
Molecular FormulaC8H8F3N3O
Molecular Weight219.17 g/mol
Exact Mass219.06
IUPAC Name1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea
SMILESO=C(NCc1cccnc1)NC(F)(F)F
InChIInChI=1S/C8H8F3N3O/c9-8(10,11)14-7(15)13-5-6-2-1-3-12-4-6/h1-4H,5H2,(H2,13,14,15)
InChIKeyTYHQQTAWJVCTEF-UHFFFAOYSA-N
XLogP1.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 659564
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 36873268
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
CID 16764154
1-N,1-N'-bis(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976772
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-(pyridin-3-ylmethyl)urea
CID 113216776

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea (CID 108865842) is 1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea is O=C(NCc1cccnc1)NC(F)(F)F.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea?
The InChIKey is TYHQQTAWJVCTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O/c9-8(10,11)14-7(15)13-5-6-2-1-3-12-4-6/h1-4H,5H2,(H2,13,14,15).
What are the key properties of 1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea?
1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea has a molecular weight of 219.17 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea is sourced from PubChem (CID 108865842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).