4-nitrobenzoic acid;2,2,2-trifluoroethanol

C9H8F3NO5 — CID 71404405

IUPAC4-nitrobenzoic acid;2,2,2-trifluoroethanol
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1.OCC(F)(F)F
InChIInChI=1S/C7H5NO4.C2H3F3O/c9-7(10)5-1-3-6(4-2-5)8(11)12;3-2(4,5)1-6/h1-4H,(H,9,10);6H,1H2
InChIKeyXKXAGFPAZNLYPZ-UHFFFAOYSA-N
MW267.16 g/mol
LogP1.83
Rot. Bonds2

About 4-nitrobenzoic acid;2,2,2-trifluoroethanol

4-nitrobenzoic acid;2,2,2-trifluoroethanol (PubChem CID 71404405) has the molecular formula C9H8F3NO5 and a molecular weight of 267.16 g/mol. Its IUPAC name is 4-nitrobenzoic acid;2,2,2-trifluoroethanol.

Molecular Properties

Compound Name4-nitrobenzoic acid;2,2,2-trifluoroethanol
PubChem CID71404405
Molecular FormulaC9H8F3NO5
Molecular Weight267.16 g/mol
Exact Mass267.04
IUPAC Name4-nitrobenzoic acid;2,2,2-trifluoroethanol
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1.OCC(F)(F)F
InChIInChI=1S/C7H5NO4.C2H3F3O/c9-7(10)5-1-3-6(4-2-5)8(11)12;3-2(4,5)1-6/h1-4H,(H,9,10);6H,1H2
InChIKeyXKXAGFPAZNLYPZ-UHFFFAOYSA-N
XLogP1.83
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-nitrobenzoic acid;2,2,2-trifluoroethanol?
The IUPAC name of 4-nitrobenzoic acid;2,2,2-trifluoroethanol (CID 71404405) is 4-nitrobenzoic acid;2,2,2-trifluoroethanol.
What is the SMILES notation for 4-nitrobenzoic acid;2,2,2-trifluoroethanol?
The canonical SMILES for 4-nitrobenzoic acid;2,2,2-trifluoroethanol is O=C(O)c1ccc([N+](=O)[O-])cc1.OCC(F)(F)F.
What is the InChIKey of 4-nitrobenzoic acid;2,2,2-trifluoroethanol?
The InChIKey is XKXAGFPAZNLYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C2H3F3O/c9-7(10)5-1-3-6(4-2-5)8(11)12;3-2(4,5)1-6/h1-4H,(H,9,10);6H,1H2.
What are the key properties of 4-nitrobenzoic acid;2,2,2-trifluoroethanol?
4-nitrobenzoic acid;2,2,2-trifluoroethanol has a molecular weight of 267.16 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobenzoic acid;2,2,2-trifluoroethanol is sourced from PubChem (CID 71404405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).