3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide

C9H7F3N2O4 — CID 113341076

IUPAC3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide
SMILESO=C(CC(F)(F)F)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H7F3N2O4/c10-9(11,12)4-8(16)13-6-3-5(14(17)18)1-2-7(6)15/h1-3,15H,4H2,(H,13,16)
InChIKeyJKJRECAYJIKDIE-UHFFFAOYSA-N
MW264.16 g/mol
LogP2.19
Rot. Bonds3

About 3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide

3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide (PubChem CID 113341076) has the molecular formula C9H7F3N2O4 and a molecular weight of 264.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide
PubChem CID113341076
Molecular FormulaC9H7F3N2O4
Molecular Weight264.16 g/mol
Exact Mass264.04
IUPAC Name3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide
SMILESO=C(CC(F)(F)F)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H7F3N2O4/c10-9(11,12)4-8(16)13-6-3-5(14(17)18)1-2-7(6)15/h1-3,15H,4H2,(H,13,16)
InChIKeyJKJRECAYJIKDIE-UHFFFAOYSA-N
XLogP2.19
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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 3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide (CID 113341076) is 3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide is O=C(CC(F)(F)F)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide?
The InChIKey is JKJRECAYJIKDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4/c10-9(11,12)4-8(16)13-6-3-5(14(17)18)1-2-7(6)15/h1-3,15H,4H2,(H,13,16).
What are the key properties of 3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide?
3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide has a molecular weight of 264.16 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(2-hydroxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 113341076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).