2-nitroaniline;2,2,2-trifluoroacetic acid

C8H7F3N2O4 — CID 141456487

IUPAC2-nitroaniline;2,2,2-trifluoroacetic acid
SMILESNc1ccccc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C6H6N2O2.C2HF3O2/c7-5-3-1-2-4-6(5)8(9)10;3-2(4,5)1(6)7/h1-4H,7H2;(H,6,7)
InChIKeyJXKCTPRYASMWGR-UHFFFAOYSA-N
MW252.15 g/mol
LogP1.81
Rot. Bonds1

About 2-nitroaniline;2,2,2-trifluoroacetic acid

2-nitroaniline;2,2,2-trifluoroacetic acid (PubChem CID 141456487) has the molecular formula C8H7F3N2O4 and a molecular weight of 252.15 g/mol. Its IUPAC name is 2-nitroaniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-nitroaniline;2,2,2-trifluoroacetic acid
PubChem CID141456487
Molecular FormulaC8H7F3N2O4
Molecular Weight252.15 g/mol
Exact Mass252.04
IUPAC Name2-nitroaniline;2,2,2-trifluoroacetic acid
SMILESNc1ccccc1[N+](=O)[O-].O=C(O)C(F)(F)F
InChIInChI=1S/C6H6N2O2.C2HF3O2/c7-5-3-1-2-4-6(5)8(9)10;3-2(4,5)1(6)7/h1-4H,7H2;(H,6,7)
InChIKeyJXKCTPRYASMWGR-UHFFFAOYSA-N
XLogP1.81
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-nitroaniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-nitroaniline;2,2,2-trifluoroacetic acid (CID 141456487) is 2-nitroaniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-nitroaniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-nitroaniline;2,2,2-trifluoroacetic acid is Nc1ccccc1[N+](=O)[O-].O=C(O)C(F)(F)F.
What is the InChIKey of 2-nitroaniline;2,2,2-trifluoroacetic acid?
The InChIKey is JXKCTPRYASMWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2.C2HF3O2/c7-5-3-1-2-4-6(5)8(9)10;3-2(4,5)1(6)7/h1-4H,7H2;(H,6,7).
What are the key properties of 2-nitroaniline;2,2,2-trifluoroacetic acid?
2-nitroaniline;2,2,2-trifluoroacetic acid has a molecular weight of 252.15 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroaniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 141456487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).