N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide

C9H7F3N2O3 — CID 56945017

IUPACN-(4-nitrophenyl)-N-(trifluoromethyl)acetamide
SMILESCC(=O)N(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C9H7F3N2O3/c1-6(15)13(9(10,11)12)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3
InChIKeyCCHDWKMTOWYOPJ-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.47
Rot. Bonds2

About N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide

N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide (PubChem CID 56945017) has the molecular formula C9H7F3N2O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-N-(trifluoromethyl)acetamide
PubChem CID56945017
Molecular FormulaC9H7F3N2O3
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC NameN-(4-nitrophenyl)-N-(trifluoromethyl)acetamide
SMILESCC(=O)N(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C9H7F3N2O3/c1-6(15)13(9(10,11)12)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3
InChIKeyCCHDWKMTOWYOPJ-UHFFFAOYSA-N
XLogP2.47
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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 N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide?
The IUPAC name of N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide (CID 56945017) is N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide.
What is the SMILES notation for N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide?
The canonical SMILES for N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide is CC(=O)N(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide?
The InChIKey is CCHDWKMTOWYOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3/c1-6(15)13(9(10,11)12)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3.
What are the key properties of N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide?
N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide has a molecular weight of 248.16 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide is sourced from PubChem (CID 56945017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).