2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide

C9H7F3N2O5S — CID 10828879

IUPAC2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H7F3N2O5S/c10-9(11,12)20(18,19)13-8(15)5-6-1-3-7(4-2-6)14(16)17/h1-4H,5H2,(H,13,15)
InChIKeyOGHYQJOKJUZDKM-UHFFFAOYSA-N
MW312.23 g/mol
LogP1.10
Rot. Bonds4

About 2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide

2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 10828879) has the molecular formula C9H7F3N2O5S and a molecular weight of 312.23 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide
PubChem CID10828879
Molecular FormulaC9H7F3N2O5S
Molecular Weight312.23 g/mol
Exact Mass312.00
IUPAC Name2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H7F3N2O5S/c10-9(11,12)20(18,19)13-8(15)5-6-1-3-7(4-2-6)14(16)17/h1-4H,5H2,(H,13,15)
InChIKeyOGHYQJOKJUZDKM-UHFFFAOYSA-N
XLogP1.10
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 51.10
H-Bond Donors ≤ 51
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 2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of 2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide (CID 10828879) is 2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for 2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is OGHYQJOKJUZDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O5S/c10-9(11,12)20(18,19)13-8(15)5-6-1-3-7(4-2-6)14(16)17/h1-4H,5H2,(H,13,15).
What are the key properties of 2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide?
2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 312.23 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 10828879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).