1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone

C8H3F3N2O5 — CID 91363966

IUPAC1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cccc([N+](=O)[O-])c1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H3F3N2O5/c9-8(10,11)7(14)4-2-1-3-5(12(15)16)6(4)13(17)18/h1-3H
InChIKeyJTKHZKSPFSIGJW-UHFFFAOYSA-N
MW264.12 g/mol
LogP2.25
Rot. Bonds3

About 1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone

1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone (PubChem CID 91363966) has the molecular formula C8H3F3N2O5 and a molecular weight of 264.12 g/mol. Its IUPAC name is 1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone
PubChem CID91363966
Molecular FormulaC8H3F3N2O5
Molecular Weight264.12 g/mol
Exact Mass264.00
IUPAC Name1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1cccc([N+](=O)[O-])c1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H3F3N2O5/c9-8(10,11)7(14)4-2-1-3-5(12(15)16)6(4)13(17)18/h1-3H
InChIKeyJTKHZKSPFSIGJW-UHFFFAOYSA-N
XLogP2.25
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
CID 18546886
bis(2,3-dinitrobenzoate);nickel(2+)
CID 175806304
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
2,3-dinitro-N-phenylbenzamide
CID 18931494
2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone
CID 176906453
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
hydrazine;1,2,3-trinitrobenzene
CID 174855794
3-nitro-2-(trifluoromethyl)benzamide
CID 131870243
1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone
CID 167314064
2-nitrobenzene-1,3-dicarboxylate
CID 19386615
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 113367081

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone (CID 91363966) is 1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone is O=C(c1cccc([N+](=O)[O-])c1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone?
The InChIKey is JTKHZKSPFSIGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2O5/c9-8(10,11)7(14)4-2-1-3-5(12(15)16)6(4)13(17)18/h1-3H.
What are the key properties of 1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone?
1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone has a molecular weight of 264.12 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 91363966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).