N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide

C9H8F2N2O3 — CID 175765193

IUPACN-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide
SMILES[2H]C([2H])([2H])N(C(C)=O)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H8F2N2O3/c1-5(14)12(2)8-4-6(10)3-7(11)9(8)13(15)16/h3-4H,1-2H3/i2D3
InChIKeyNEKJLDIQLBGHPP-BMSJAHLVSA-N
MW233.19 g/mol
LogP1.86
Rot. Bonds3

About N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide

N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide (PubChem CID 175765193) has the molecular formula C9H8F2N2O3 and a molecular weight of 233.19 g/mol. Its IUPAC name is N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide.

Molecular Properties

Compound NameN-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide
PubChem CID175765193
Molecular FormulaC9H8F2N2O3
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC NameN-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide
SMILES[2H]C([2H])([2H])N(C(C)=O)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H8F2N2O3/c1-5(14)12(2)8-4-6(10)3-7(11)9(8)13(15)16/h3-4H,1-2H3/i2D3
InChIKeyNEKJLDIQLBGHPP-BMSJAHLVSA-N
XLogP1.86
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.86
H-Bond Donors ≤ 50
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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Related Compounds

2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid
CID 115507423
2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid
CID 115507446
2-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid
CID 115507434
2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 113426255
3,5-difluoro-2-nitrobenzoic acid
CID 2783365
3-(3,5-difluoro-2-nitrophenyl)pentan-2-one
CID 115509946
methyl 2-(3,5-difluoro-2-nitrophenyl)acetate
CID 121228600
2-(3,5-difluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 115507715
1,5-difluoro-3-methylsulfonyl-2-nitrobenzene
CID 12700929
3-[3,5-difluoro-N-(2-methoxyethyl)-2-nitroanilino]propanenitrile
CID 115507514
N-(2,6-difluoro-3-nitrophenyl)-N-methylacetamide
CID 134413313
1-(3,5-difluoro-2-nitrophenyl)pyrrolidine-3,4-diol
CID 106673290

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide?
The IUPAC name of N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide (CID 175765193) is N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide.
What is the SMILES notation for N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide?
The canonical SMILES for N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide is [2H]C([2H])([2H])N(C(C)=O)c1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide?
The InChIKey is NEKJLDIQLBGHPP-BMSJAHLVSA-N. The full InChI is InChI=1S/C9H8F2N2O3/c1-5(14)12(2)8-4-6(10)3-7(11)9(8)13(15)16/h3-4H,1-2H3/i2D3.
What are the key properties of N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide?
N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide has a molecular weight of 233.19 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide is sourced from PubChem (CID 175765193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).