2-nitro-4-(trifluoromethyl)benzoic acid

C8H4F3NO4 — CID 642096

IUPAC2-nitro-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14)
InChIKeyMYSAXQPTXWKDPQ-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.31
Rot. Bonds2

About 2-nitro-4-(trifluoromethyl)benzoic acid

2-nitro-4-(trifluoromethyl)benzoic acid (PubChem CID 642096) has the molecular formula C8H4F3NO4 and a molecular weight of 235.12 g/mol. Its IUPAC name is 2-nitro-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-nitro-4-(trifluoromethyl)benzoic acid
PubChem CID642096
Molecular FormulaC8H4F3NO4
Molecular Weight235.12 g/mol
Exact Mass235.01
IUPAC Name2-nitro-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14)
InChIKeyMYSAXQPTXWKDPQ-UHFFFAOYSA-N
XLogP2.31
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.31
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'}

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Related Compounds

CID 175469139
CID 175469139
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 578334
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-carboxy-3-nitrophenolate
CID 54708016
2-isocyanato-3-nitro-5-(trifluoromethyl)benzoic acid
CID 169355626
(2Z)-2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 14390615
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
2-(cyclopentanecarbonyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 67600920

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-nitro-4-(trifluoromethyl)benzoic acid (CID 642096) is 2-nitro-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-nitro-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-nitro-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(trifluoromethyl)benzoic acid?
The InChIKey is MYSAXQPTXWKDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14).
What are the key properties of 2-nitro-4-(trifluoromethyl)benzoic acid?
2-nitro-4-(trifluoromethyl)benzoic acid has a molecular weight of 235.12 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 642096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).