[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea

C13H10F3N3O2 — CID 5344052

IUPAC[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)9-3-1-2-8(6-9)11-5-4-10(21-11)7-18-19-12(17)20/h1-7H,(H3,17,19,20)/b18-7+
InChIKeyJUFSTHXFOKRVDR-CNHKJKLMSA-N
MW297.24 g/mol
LogP2.97
Rot. Bonds3

About [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea

[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea (PubChem CID 5344052) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea
PubChem CID5344052
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)9-3-1-2-8(6-9)11-5-4-10(21-11)7-18-19-12(17)20/h1-7H,(H3,17,19,20)/b18-7+
InChIKeyJUFSTHXFOKRVDR-CNHKJKLMSA-N
XLogP2.97
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea?
The IUPAC name of [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea (CID 5344052) is [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea.
What is the SMILES notation for [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea?
The canonical SMILES for [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea is NC(=O)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea?
The InChIKey is JUFSTHXFOKRVDR-CNHKJKLMSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c14-13(15,16)9-3-1-2-8(6-9)11-5-4-10(21-11)7-18-19-12(17)20/h1-7H,(H3,17,19,20)/b18-7+.
What are the key properties of [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea?
[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea has a molecular weight of 297.24 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea is sourced from PubChem (CID 5344052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).