1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea

C13H8F3N3O4 — CID 46226827

IUPAC1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea
SMILESO=C(Nc1cc(F)c(F)c(F)c1)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C13H8F3N3O4/c14-8-3-6(4-9(15)12(8)16)17-13(21)18-10-2-1-7(19(22)23)5-11(10)20/h1-5,20H,(H2,17,18,21)
InChIKeyOIHSKNAHCUXQGR-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.36
Rot. Bonds3

About 1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea

1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea (PubChem CID 46226827) has the molecular formula C13H8F3N3O4 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea
PubChem CID46226827
Molecular FormulaC13H8F3N3O4
Molecular Weight327.22 g/mol
Exact Mass327.05
IUPAC Name1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea
SMILESO=C(Nc1cc(F)c(F)c(F)c1)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C13H8F3N3O4/c14-8-3-6(4-9(15)12(8)16)17-13(21)18-10-2-1-7(19(22)23)5-11(10)20/h1-5,20H,(H2,17,18,21)
InChIKeyOIHSKNAHCUXQGR-UHFFFAOYSA-N
XLogP3.36
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea?
The IUPAC name of 1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea (CID 46226827) is 1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea is O=C(Nc1cc(F)c(F)c(F)c1)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea?
The InChIKey is OIHSKNAHCUXQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O4/c14-8-3-6(4-9(15)12(8)16)17-13(21)18-10-2-1-7(19(22)23)5-11(10)20/h1-5,20H,(H2,17,18,21).
What are the key properties of 1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea?
1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea has a molecular weight of 327.22 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-nitrophenyl)-3-(3,4,5-trifluorophenyl)urea is sourced from PubChem (CID 46226827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).