(N-nitroanilino) 2,2,2-trifluoroacetate

C8H5F3N2O4 — CID 175313905

IUPAC(N-nitroanilino) 2,2,2-trifluoroacetate
SMILESO=C(ON(c1ccccc1)[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H5F3N2O4/c9-8(10,11)7(14)17-12(13(15)16)6-4-2-1-3-5-6/h1-5H
InChIKeyNPQVSHPEOCITBS-UHFFFAOYSA-N
MW250.13 g/mol
LogP1.71
Rot. Bonds3

About (N-nitroanilino) 2,2,2-trifluoroacetate

(N-nitroanilino) 2,2,2-trifluoroacetate (PubChem CID 175313905) has the molecular formula C8H5F3N2O4 and a molecular weight of 250.13 g/mol. Its IUPAC name is (N-nitroanilino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(N-nitroanilino) 2,2,2-trifluoroacetate
PubChem CID175313905
Molecular FormulaC8H5F3N2O4
Molecular Weight250.13 g/mol
Exact Mass250.02
IUPAC Name(N-nitroanilino) 2,2,2-trifluoroacetate
SMILESO=C(ON(c1ccccc1)[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H5F3N2O4/c9-8(10,11)7(14)17-12(13(15)16)6-4-2-1-3-5-6/h1-5H
InChIKeyNPQVSHPEOCITBS-UHFFFAOYSA-N
XLogP1.71
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 (N-nitroanilino) 2,2,2-trifluoroacetate?
The IUPAC name of (N-nitroanilino) 2,2,2-trifluoroacetate (CID 175313905) is (N-nitroanilino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (N-nitroanilino) 2,2,2-trifluoroacetate?
The canonical SMILES for (N-nitroanilino) 2,2,2-trifluoroacetate is O=C(ON(c1ccccc1)[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of (N-nitroanilino) 2,2,2-trifluoroacetate?
The InChIKey is NPQVSHPEOCITBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O4/c9-8(10,11)7(14)17-12(13(15)16)6-4-2-1-3-5-6/h1-5H.
What are the key properties of (N-nitroanilino) 2,2,2-trifluoroacetate?
(N-nitroanilino) 2,2,2-trifluoroacetate has a molecular weight of 250.13 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (N-nitroanilino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 175313905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).