3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid

C14H9F3N2O5 — CID 70696525

IUPAC3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2OC(F)(F)F)c1
InChIInChI=1S/C14H9F3N2O5/c15-14(16,17)24-12-7-10(19(22)23)4-5-11(12)18-9-3-1-2-8(6-9)13(20)21/h1-7,18H,(H,20,21)
InChIKeyHFSWRPGDODJFLR-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.94
Rot. Bonds5

About 3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid

3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid (PubChem CID 70696525) has the molecular formula C14H9F3N2O5 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid.

Molecular Properties

Compound Name3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid
PubChem CID70696525
Molecular FormulaC14H9F3N2O5
Molecular Weight342.23 g/mol
Exact Mass342.05
IUPAC Name3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2OC(F)(F)F)c1
InChIInChI=1S/C14H9F3N2O5/c15-14(16,17)24-12-7-10(19(22)23)4-5-11(12)18-9-3-1-2-8(6-9)13(20)21/h1-7,18H,(H,20,21)
InChIKeyHFSWRPGDODJFLR-UHFFFAOYSA-N
XLogP3.94
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.94
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid?
The IUPAC name of 3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid (CID 70696525) is 3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid.
What is the SMILES notation for 3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid?
The canonical SMILES for 3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid is O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2OC(F)(F)F)c1.
What is the InChIKey of 3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid?
The InChIKey is HFSWRPGDODJFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O5/c15-14(16,17)24-12-7-10(19(22)23)4-5-11(12)18-9-3-1-2-8(6-9)13(20)21/h1-7,18H,(H,20,21).
What are the key properties of 3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid?
3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-nitro-2-(trifluoromethoxy)anilino]benzoic acid is sourced from PubChem (CID 70696525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).