4-nitro-2-(trifluoromethyl)benzoic acid

C8H4F3NO4 — CID 2782737

IUPAC4-nitro-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C8H4F3NO4/c9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChIKeyBPCKZQCTLCTDST-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.31
Rot. Bonds2

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

4-nitro-2-(trifluoromethyl)benzoic acid (PubChem CID 2782737) has the molecular formula C8H4F3NO4 and a molecular weight of 235.12 g/mol. Its IUPAC name is 4-nitro-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-nitro-2-(trifluoromethyl)benzoic acid
PubChem CID2782737
Molecular FormulaC8H4F3NO4
Molecular Weight235.12 g/mol
Exact Mass235.01
IUPAC Name4-nitro-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C8H4F3NO4/c9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChIKeyBPCKZQCTLCTDST-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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-nitro-2-(trifluoromethyl)benzoic acid (CID 2782737) is 4-nitro-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-nitro-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-nitro-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 4-nitro-2-(trifluoromethyl)benzoic acid?
The InChIKey is BPCKZQCTLCTDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO4/c9-8(10,11)6-3-4(12(15)16)1-2-5(6)7(13)14/h1-3H,(H,13,14).
What are the key properties of 4-nitro-2-(trifluoromethyl)benzoic acid?
4-nitro-2-(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 4-nitro-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 2782737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).