1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea

C14H9ClF3N3O3 — CID 11302847

IUPAC1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClF3N3O3/c15-9-4-5-12(21(23)24)11(7-9)20-13(22)19-10-3-1-2-8(6-10)14(16,17)18/h1-7H,(H2,19,20,22)
InChIKeyGJUARCGMMKNBAL-UHFFFAOYSA-N
MW359.69 g/mol
LogP4.91
Rot. Bonds3

About 1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11302847) has the molecular formula C14H9ClF3N3O3 and a molecular weight of 359.69 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11302847
Molecular FormulaC14H9ClF3N3O3
Molecular Weight359.69 g/mol
Exact Mass359.03
IUPAC Name1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClF3N3O3/c15-9-4-5-12(21(23)24)11(7-9)20-13(22)19-10-3-1-2-8(6-10)14(16,17)18/h1-7H,(H2,19,20,22)
InChIKeyGJUARCGMMKNBAL-UHFFFAOYSA-N
XLogP4.91
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.69
LogP ≤ 54.91
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-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 11302847) is 1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GJUARCGMMKNBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O3/c15-9-4-5-12(21(23)24)11(7-9)20-13(22)19-10-3-1-2-8(6-10)14(16,17)18/h1-7H,(H2,19,20,22).
What are the key properties of 1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 359.69 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11302847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).