1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea

C15H12F3N3O5 — CID 2955031

IUPAC1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H12F3N3O5/c1-25-13-8-10(21(23)24)4-7-12(13)20-14(22)19-9-2-5-11(6-3-9)26-15(16,17)18/h2-8H,1H3,(H2,19,20,22)
InChIKeyLDYZUERZHVJPCS-UHFFFAOYSA-N
MW371.27 g/mol
LogP4.15
Rot. Bonds5

About 1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 2955031) has the molecular formula C15H12F3N3O5 and a molecular weight of 371.27 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID2955031
Molecular FormulaC15H12F3N3O5
Molecular Weight371.27 g/mol
Exact Mass371.07
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H12F3N3O5/c1-25-13-8-10(21(23)24)4-7-12(13)20-14(22)19-9-2-5-11(6-3-9)26-15(16,17)18/h2-8H,1H3,(H2,19,20,22)
InChIKeyLDYZUERZHVJPCS-UHFFFAOYSA-N
XLogP4.15
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 2955031) is 1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea is COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is LDYZUERZHVJPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O5/c1-25-13-8-10(21(23)24)4-7-12(13)20-14(22)19-9-2-5-11(6-3-9)26-15(16,17)18/h2-8H,1H3,(H2,19,20,22).
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 371.27 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 2955031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).