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

C14H12F3N3O — CID 971723

IUPAC1-(pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESC1=CC=C(C(=C1)C(F)(F)F)NC(=O)NCC2=CC=CC=N2
InChIInChI=1S/C14H12F3N3O/c15-14(16,17)11-6-1-2-7-12(11)20-13(21)19-9-10-5-3-4-8-18-10/h1-8H,9H2,(H2,19,20,21)
InChIKeyKREIUPUCDXOLPI-UHFFFAOYSA-N
MW295.26 g/mol
LogP2.30
Rot. Bonds3

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

1-(Pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 971723) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-(pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(Pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID971723
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name1-(pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESC1=CC=C(C(=C1)C(F)(F)F)NC(=O)NCC2=CC=CC=N2
InChIInChI=1S/C14H12F3N3O/c15-14(16,17)11-6-1-2-7-12(11)20-13(21)19-9-10-5-3-4-8-18-10/h1-8H,9H2,(H2,19,20,21)
InChIKeyKREIUPUCDXOLPI-UHFFFAOYSA-N
XLogP2.30
TPSA54.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity349

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 250561
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CID 888059
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CID 650313
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CID 853198
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CID 10823903

Frequently Asked Questions

What is the IUPAC name of 1-(Pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(Pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 971723) is 1-(pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(Pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(Pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea is C1=CC=C(C(=C1)C(F)(F)F)NC(=O)NCC2=CC=CC=N2.
What is the InChIKey of 1-(Pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is KREIUPUCDXOLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c15-14(16,17)11-6-1-2-7-12(11)20-13(21)19-9-10-5-3-4-8-18-10/h1-8H,9H2,(H2,19,20,21).
What are the key properties of 1-(Pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(Pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 295.26 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(Pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 971723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).