4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide

C16H16F2N4O4 — CID 161172413

IUPAC4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])NC(=O)c1ccc(N)cc1F.[2H]C([2H])([2H])NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C8H7FN2O3.C8H9FN2O/c1-10-8(12)6-3-2-5(11(13)14)4-7(6)9;1-11-8(12)6-3-2-5(10)4-7(6)9/h2-4H,1H3,(H,10,12);2-4H,10H2,1H3,(H,11,12)/i2*1D3
InChIKeyURIZKKAUUFZWEC-RVWRRERJSA-N
MW372.36 g/mol
LogP1.86
Rot. Bonds5

About 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide

4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide (PubChem CID 161172413) has the molecular formula C16H16F2N4O4 and a molecular weight of 372.36 g/mol. Its IUPAC name is 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide.

Molecular Properties

Compound Name4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide
PubChem CID161172413
Molecular FormulaC16H16F2N4O4
Molecular Weight372.36 g/mol
Exact Mass372.15
IUPAC Name4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])NC(=O)c1ccc(N)cc1F.[2H]C([2H])([2H])NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C8H7FN2O3.C8H9FN2O/c1-10-8(12)6-3-2-5(11(13)14)4-7(6)9;1-11-8(12)6-3-2-5(10)4-7(6)9/h2-4H,1H3,(H,10,12);2-4H,10H2,1H3,(H,11,12)/i2*1D3
InChIKeyURIZKKAUUFZWEC-RVWRRERJSA-N
XLogP1.86
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(2-bromo-5-nitrophenyl)-2-fluorobenzamide
CID 107794756
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 65191293
2-fluoro-4-nitrobenzoyl chloride
CID 10420435
4-amino-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 107794431
N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide
CID 61038158
4-amino-2-fluoro-N-[(2-nitrophenyl)methyl]benzamide
CID 107794442
4-amino-2-fluoro-N-(4-methyl-3-nitrophenyl)benzamide
CID 107793705
N-cyclopentyl-2-fluoro-4-nitrobenzamide
CID 61037803
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 81485966
N-(5-amino-2-fluorophenyl)-2-[2-[(2-fluoro-5-nitrophenyl)carbamoyl]phenyl]benzamide
CID 67556047
N-cyclopentyloxy-2-fluoro-4-nitrobenzamide
CID 83202341

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide?
The IUPAC name of 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide (CID 161172413) is 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide.
What is the SMILES notation for 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide?
The canonical SMILES for 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide is [2H]C([2H])([2H])NC(=O)c1ccc(N)cc1F.[2H]C([2H])([2H])NC(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide?
The InChIKey is URIZKKAUUFZWEC-RVWRRERJSA-N. The full InChI is InChI=1S/C8H7FN2O3.C8H9FN2O/c1-10-8(12)6-3-2-5(11(13)14)4-7(6)9;1-11-8(12)6-3-2-5(10)4-7(6)9/h2-4H,1H3,(H,10,12);2-4H,10H2,1H3,(H,11,12)/i2*1D3.
What are the key properties of 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide?
4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide has a molecular weight of 372.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-N-(trideuteriomethyl)benzamide;2-fluoro-4-nitro-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 161172413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).