1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea

C13H10F3N3O — CID 17379716

IUPAC1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccncc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3O/c14-13(15,16)9-2-1-3-11(8-9)19-12(20)18-10-4-6-17-7-5-10/h1-8H,(H2,17,18,19,20)
InChIKeyHZNWQUICJFQIHM-UHFFFAOYSA-N
MW281.24 g/mol
LogP3.74
Rot. Bonds2

About 1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea

1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 17379716) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is 1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID17379716
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccncc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3O/c14-13(15,16)9-2-1-3-11(8-9)19-12(20)18-10-4-6-17-7-5-10/h1-8H,(H2,17,18,19,20)
InChIKeyHZNWQUICJFQIHM-UHFFFAOYSA-N
XLogP3.74
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea (CID 17379716) is 1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccncc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HZNWQUICJFQIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O/c14-13(15,16)9-2-1-3-11(8-9)19-12(20)18-10-4-6-17-7-5-10/h1-8H,(H2,17,18,19,20).
What are the key properties of 1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea?
1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 281.24 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 17379716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).