N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

C9H7F3N2O3 — CID 540430

IUPACN-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C9H7F3N2O3/c1-5(15)13-8-3-2-6(14(16)17)4-7(8)9(10,11)12/h2-4H,1H3,(H,13,15)
InChIKeyRBEVUHKSMGYLIF-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.57
Rot. Bonds2

About N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 540430) has the molecular formula C9H7F3N2O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
PubChem CID540430
Molecular FormulaC9H7F3N2O3
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC NameN-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C9H7F3N2O3/c1-5(15)13-8-3-2-6(14(16)17)4-7(8)9(10,11)12/h2-4H,1H3,(H,13,15)
InChIKeyRBEVUHKSMGYLIF-UHFFFAOYSA-N
XLogP2.57
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide (CID 540430) is N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RBEVUHKSMGYLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3/c1-5(15)13-8-3-2-6(14(16)17)4-7(8)9(10,11)12/h2-4H,1H3,(H,13,15).
What are the key properties of N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 248.16 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 540430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).