1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea

C15H12F3N3O3 — CID 3498373

IUPAC1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12F3N3O3/c1-9-5-6-12(8-13(9)21(23)24)20-14(22)19-11-4-2-3-10(7-11)15(16,17)18/h2-8H,1H3,(H2,19,20,22)
InChIKeyFBVJBQQHWDBHNV-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.57
Rot. Bonds3

About 1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 3498373) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID3498373
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC Name1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12F3N3O3/c1-9-5-6-12(8-13(9)21(23)24)20-14(22)19-11-4-2-3-10(7-11)15(16,17)18/h2-8H,1H3,(H2,19,20,22)
InChIKeyFBVJBQQHWDBHNV-UHFFFAOYSA-N
XLogP4.57
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 3498373) is 1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FBVJBQQHWDBHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c1-9-5-6-12(8-13(9)21(23)24)20-14(22)19-11-4-2-3-10(7-11)15(16,17)18/h2-8H,1H3,(H2,19,20,22).
What are the key properties of 1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 339.27 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3498373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).