2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide

C11H11F3N2O4 — CID 90071817

IUPAC2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1CO)NCC(F)(F)F
InChIInChI=1S/C11H11F3N2O4/c12-11(13,14)6-15-10(18)4-7-1-2-9(16(19)20)3-8(7)5-17/h1-3,17H,4-6H2,(H,15,18)
InChIKeySBXYVDHEUJABBT-UHFFFAOYSA-N
MW292.21 g/mol
LogP1.31
Rot. Bonds5

About 2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 90071817) has the molecular formula C11H11F3N2O4 and a molecular weight of 292.21 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID90071817
Molecular FormulaC11H11F3N2O4
Molecular Weight292.21 g/mol
Exact Mass292.07
IUPAC Name2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1CO)NCC(F)(F)F
InChIInChI=1S/C11H11F3N2O4/c12-11(13,14)6-15-10(18)4-7-1-2-9(16(19)20)3-8(7)5-17/h1-3,17H,4-6H2,(H,15,18)
InChIKeySBXYVDHEUJABBT-UHFFFAOYSA-N
XLogP1.31
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 90071817) is 2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1CO)NCC(F)(F)F.
What is the InChIKey of 2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is SBXYVDHEUJABBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O4/c12-11(13,14)6-15-10(18)4-7-1-2-9(16(19)20)3-8(7)5-17/h1-3,17H,4-6H2,(H,15,18).
What are the key properties of 2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 292.21 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 90071817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).