1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea

C8H8F3N3O — CID 108865913

IUPAC1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea
SMILESO=C(NCc1ccccn1)NC(F)(F)F
InChIInChI=1S/C8H8F3N3O/c9-8(10,11)14-7(15)13-5-6-3-1-2-4-12-6/h1-4H,5H2,(H2,13,14,15)
InChIKeyKZSPOZJUTBPZMZ-UHFFFAOYSA-N
MW219.17 g/mol
LogP1.40
Rot. Bonds2

About 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea

1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea (PubChem CID 108865913) has the molecular formula C8H8F3N3O and a molecular weight of 219.17 g/mol. Its IUPAC name is 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea
PubChem CID108865913
Molecular FormulaC8H8F3N3O
Molecular Weight219.17 g/mol
Exact Mass219.06
IUPAC Name1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea
SMILESO=C(NCc1ccccn1)NC(F)(F)F
InChIInChI=1S/C8H8F3N3O/c9-8(10,11)14-7(15)13-5-6-3-1-2-4-12-6/h1-4H,5H2,(H2,13,14,15)
InChIKeyKZSPOZJUTBPZMZ-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-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134204
2,2,2-trifluoro-N-(pyridin-2-ylmethyl)acetamide
CID 4159002
2,2,3,3-tetrafluoro-N,N'-bis(pyridin-2-ylmethyl)butanediamide
CID 2164897
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
1-(4-hydroxy-2-phenylbutan-2-yl)-3-(pyridin-2-ylmethyl)urea
CID 151527742
4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide
CID 123609120
1-(1-hydroxy-2-methylpentan-2-yl)-3-(pyridin-2-ylmethyl)urea
CID 111714218
pyridin-2-ylmethylcarbamothioic S-acid
CID 22756402
2,2-dimethyl-N,N'-bis(pyridin-2-ylmethyl)propanediamide
CID 108963334
1-prop-1-en-2-yl-3-(pyridin-2-ylmethyl)urea
CID 108910258
2-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 142012577
1-[(4-bromophenyl)methyl]-3-(pyridin-2-ylmethyl)urea
CID 108899435

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea?
The IUPAC name of 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea (CID 108865913) is 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea?
The canonical SMILES for 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea is O=C(NCc1ccccn1)NC(F)(F)F.
What is the InChIKey of 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea?
The InChIKey is KZSPOZJUTBPZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O/c9-8(10,11)14-7(15)13-5-6-3-1-2-4-12-6/h1-4H,5H2,(H2,13,14,15).
What are the key properties of 1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea?
1-(pyridin-2-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-2-ylmethyl)-3-(trifluoromethyl)urea is sourced from PubChem (CID 108865913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).