2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene

C32H27F6IN6O10 — CID 158711144

IUPAC2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene
SMILESCCOC(=O)C(F)(F)c1cccc([N+](=O)[O-])c1.NC(=O)C(F)(F)c1cccc(N)c1.NC(=O)C(F)(F)c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(I)c1
InChIInChI=1S/C10H9F2NO4.C8H6F2N2O3.C8H8F2N2O.C6H4INO2/c1-2-17-9(14)10(11,12)7-4-3-5-8(6-7)13(15)16;9-8(10,7(11)13)5-2-1-3-6(4-5)12(14)15;9-8(10,7(12)13)5-2-1-3-6(11)4-5;7-5-2-1-3-6(4-5)8(9)10/h3-6H,2H2,1H3;1-4H,(H2,11,13);1-4H,11H2,(H2,12,13);1-4H
InChIKeyIISRKRHPRUIXRG-UHFFFAOYSA-N
MW896.49 g/mol
LogP6.47
Rot. Bonds10

About 2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene

2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene (PubChem CID 158711144) has the molecular formula C32H27F6IN6O10 and a molecular weight of 896.49 g/mol. Its IUPAC name is 2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene.

Molecular Properties

Compound Name2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene
PubChem CID158711144
Molecular FormulaC32H27F6IN6O10
Molecular Weight896.49 g/mol
Exact Mass896.07
IUPAC Name2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene
SMILESCCOC(=O)C(F)(F)c1cccc([N+](=O)[O-])c1.NC(=O)C(F)(F)c1cccc(N)c1.NC(=O)C(F)(F)c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(I)c1
InChIInChI=1S/C10H9F2NO4.C8H6F2N2O3.C8H8F2N2O.C6H4INO2/c1-2-17-9(14)10(11,12)7-4-3-5-8(6-7)13(15)16;9-8(10,7(11)13)5-2-1-3-6(4-5)12(14)15;9-8(10,7(12)13)5-2-1-3-6(11)4-5;7-5-2-1-3-6(4-5)8(9)10/h3-6H,2H2,1H3;1-4H,(H2,11,13);1-4H,11H2,(H2,12,13);1-4H
InChIKeyIISRKRHPRUIXRG-UHFFFAOYSA-N
XLogP6.47
TPSA267.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.49
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene?
The IUPAC name of 2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene (CID 158711144) is 2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene.
What is the SMILES notation for 2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene?
The canonical SMILES for 2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene is CCOC(=O)C(F)(F)c1cccc([N+](=O)[O-])c1.NC(=O)C(F)(F)c1cccc(N)c1.NC(=O)C(F)(F)c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(I)c1.
What is the InChIKey of 2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene?
The InChIKey is IISRKRHPRUIXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO4.C8H6F2N2O3.C8H8F2N2O.C6H4INO2/c1-2-17-9(14)10(11,12)7-4-3-5-8(6-7)13(15)16;9-8(10,7(11)13)5-2-1-3-6(4-5)12(14)15;9-8(10,7(12)13)5-2-1-3-6(11)4-5;7-5-2-1-3-6(4-5)8(9)10/h3-6H,2H2,1H3;1-4H,(H2,11,13);1-4H,11H2,(H2,12,13);1-4H.
What are the key properties of 2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene?
2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene has a molecular weight of 896.49 g/mol, XLogP of 6.47, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-2,2-difluoroacetamide;2,2-difluoro-2-(3-nitrophenyl)acetamide;ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate;1-iodo-3-nitrobenzene is sourced from PubChem (CID 158711144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).