2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide

C10H6F3N3O4 — CID 168520063

IUPAC2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide
SMILESN#CCC(=O)Nc1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6F3N3O4/c11-10(12,13)20-6-1-2-7(8(5-6)16(18)19)15-9(17)3-4-14/h1-2,5H,3H2,(H,15,17)
InChIKeyRFJQFGHZKMHMJT-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.35
Rot. Bonds4

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

2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 168520063) has the molecular formula C10H6F3N3O4 and a molecular weight of 289.17 g/mol. Its IUPAC name is 2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide
PubChem CID168520063
Molecular FormulaC10H6F3N3O4
Molecular Weight289.17 g/mol
Exact Mass289.03
IUPAC Name2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide
SMILESN#CCC(=O)Nc1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6F3N3O4/c11-10(12,13)20-6-1-2-7(8(5-6)16(18)19)15-9(17)3-4-14/h1-2,5H,3H2,(H,15,17)
InChIKeyRFJQFGHZKMHMJT-UHFFFAOYSA-N
XLogP2.35
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.35
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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Related Compounds

2-cyano-N-[2-fluoro-5-(trifluoromethoxy)phenyl]acetamide
CID 168520551
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973
2-cyano-N-(5-methoxy-2-nitrophenyl)acetamide
CID 168520140
[2-nitro-4-(trifluoromethoxy)phenyl]hydrazine
CID 118835724
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
2-cyano-N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 168523210
2,2,2-trifluoro-N-[2-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 121234879
2-cyano-N-[4-cyano-2-(trifluoromethoxy)phenyl]acetamide
CID 168520569
2-cyano-N-(5-fluoro-2-methyl-3-nitrophenyl)acetamide
CID 168523564
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
N-(4-methoxy-2-nitrophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915263

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide (CID 168520063) is 2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide is N#CCC(=O)Nc1ccc(OC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is RFJQFGHZKMHMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O4/c11-10(12,13)20-6-1-2-7(8(5-6)16(18)19)15-9(17)3-4-14/h1-2,5H,3H2,(H,15,17).
What are the key properties of 2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide?
2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 289.17 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 168520063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).