nitrobenzene;2,2,2-trifluoroacetic acid

C8H6F3NO4 — CID 161110469

IUPACnitrobenzene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C2HF3O2/c8-7(9)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h1-5H;(H,6,7)
InChIKeyUJPXJYZLOPWPQC-UHFFFAOYSA-N
MW237.13 g/mol
LogP2.23
Rot. Bonds1

About nitrobenzene;2,2,2-trifluoroacetic acid

nitrobenzene;2,2,2-trifluoroacetic acid (PubChem CID 161110469) has the molecular formula C8H6F3NO4 and a molecular weight of 237.13 g/mol. Its IUPAC name is nitrobenzene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namenitrobenzene;2,2,2-trifluoroacetic acid
PubChem CID161110469
Molecular FormulaC8H6F3NO4
Molecular Weight237.13 g/mol
Exact Mass237.02
IUPAC Namenitrobenzene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C2HF3O2/c8-7(9)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h1-5H;(H,6,7)
InChIKeyUJPXJYZLOPWPQC-UHFFFAOYSA-N
XLogP2.23
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze nitrobenzene;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
carbonic acid;methane;nitrobenzene
CID 173344007
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
nitrobenzene;sulfanol
CID 174553859
arsane;nitrobenzene
CID 174282180
azane;nitrobenzene
CID 23197461
azanium nitrobenzene
CID 22989049
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
iron;methane;nitrobenzene
CID 175081715

Frequently Asked Questions

What is the IUPAC name of nitrobenzene;2,2,2-trifluoroacetic acid?
The IUPAC name of nitrobenzene;2,2,2-trifluoroacetic acid (CID 161110469) is nitrobenzene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for nitrobenzene;2,2,2-trifluoroacetic acid?
The canonical SMILES for nitrobenzene;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1ccccc1.
What is the InChIKey of nitrobenzene;2,2,2-trifluoroacetic acid?
The InChIKey is UJPXJYZLOPWPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C2HF3O2/c8-7(9)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h1-5H;(H,6,7).
What are the key properties of nitrobenzene;2,2,2-trifluoroacetic acid?
nitrobenzene;2,2,2-trifluoroacetic acid has a molecular weight of 237.13 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nitrobenzene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161110469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).