4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide

C14H12F2N4O5 — CID 158096795

IUPAC4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide
SMILESCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1.Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7FN2O3.C6H5FN2O2/c1-5(12)10-6-2-3-7(9)8(4-6)11(13)14;7-5-2-1-4(8)3-6(5)9(10)11/h2-4H,1H3,(H,10,12);1-3H,8H2
InChIKeyFOTNMJPUQQWIJO-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.01
Rot. Bonds3

About 4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide

4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide (PubChem CID 158096795) has the molecular formula C14H12F2N4O5 and a molecular weight of 354.27 g/mol. Its IUPAC name is 4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide
PubChem CID158096795
Molecular FormulaC14H12F2N4O5
Molecular Weight354.27 g/mol
Exact Mass354.08
IUPAC Name4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide
SMILESCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1.Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7FN2O3.C6H5FN2O2/c1-5(12)10-6-2-3-7(9)8(4-6)11(13)14;7-5-2-1-4(8)3-6(5)9(10)11/h2-4H,1H3,(H,10,12);1-3H,8H2
InChIKeyFOTNMJPUQQWIJO-UHFFFAOYSA-N
XLogP3.01
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-Nitroacetanilide
CID 7691
3-Nitroacetanilide
CID 31206
Acetamide, N-(2,4-dinitrophenyl)-
CID 69124
1-(3-Nitrophenyl)-3-phenylurea
CID 302800
1,3-Bis(3-nitrophenyl)urea
CID 237811
Acetanilide, 2-fluoro-4'-nitro-
CID 9726
Acetamide, N,N'-(2-nitro-1,4-phenylene)bis-
CID 5154387
N-(2-fluoro-5-nitrophenyl)cyclopropanecarboxamide
CID 675675
1-(2-Fluoro-5-nitrophenyl)-3-phenylurea
CID 832988
N-(4-{[(4-fluoro-3-nitrophenyl)amino]sulfonyl}phenyl)acetamide
CID 1118251
N-(2-fluoro-5-nitrophenyl)pentanamide
CID 1728183
3-Nitro-N-phenylbenzenamine
CID 20627

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide?
The IUPAC name of 4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide (CID 158096795) is 4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide.
What is the SMILES notation for 4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide?
The canonical SMILES for 4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide is CC(=O)Nc1ccc(F)c([N+](=O)[O-])c1.Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide?
The InChIKey is FOTNMJPUQQWIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O3.C6H5FN2O2/c1-5(12)10-6-2-3-7(9)8(4-6)11(13)14;7-5-2-1-4(8)3-6(5)9(10)11/h2-4H,1H3,(H,10,12);1-3H,8H2.
What are the key properties of 4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide?
4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide has a molecular weight of 354.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide is sourced from PubChem (CID 158096795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).