1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea

C14H12F3N3O — CID 970698

IUPAC1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1cccnc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3N3O/c15-14(16,17)11-5-1-2-6-12(11)20-13(21)19-9-10-4-3-7-18-8-10/h1-8H,9H2,(H2,19,20,21)
InChIKeyMTFOYHAKUNDJEJ-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.42
Rot. Bonds3

About 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea

1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 970698) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID970698
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1cccnc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3N3O/c15-14(16,17)11-5-1-2-6-12(11)20-13(21)19-9-10-4-3-7-18-8-10/h1-8H,9H2,(H2,19,20,21)
InChIKeyMTFOYHAKUNDJEJ-UHFFFAOYSA-N
XLogP3.42
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1-Cyclohexyl-3-(pyridin-4-ylmethyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 970698) is 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCc1cccnc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is MTFOYHAKUNDJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c15-14(16,17)11-5-1-2-6-12(11)20-13(21)19-9-10-4-3-7-18-8-10/h1-8H,9H2,(H2,19,20,21).
What are the key properties of 1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 295.26 g/mol, XLogP of 3.42, 3 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-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 970698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).