4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid

C13H11F3N4O4 — CID 69264155

IUPAC4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(CCc1cn[nH]n1)C(F)(F)F
InChIInChI=1S/C13H11F3N4O4/c14-13(15,16)11(4-1-7-6-17-19-18-7)10-5-8(20(23)24)2-3-9(10)12(21)22/h2-3,5-6,11H,1,4H2,(H,21,22)(H,17,18,19)
InChIKeyFZSAAUISHVUFPX-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.69
Rot. Bonds6

About 4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid

4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid (PubChem CID 69264155) has the molecular formula C13H11F3N4O4 and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid
PubChem CID69264155
Molecular FormulaC13H11F3N4O4
Molecular Weight344.25 g/mol
Exact Mass344.07
IUPAC Name4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(CCc1cn[nH]n1)C(F)(F)F
InChIInChI=1S/C13H11F3N4O4/c14-13(15,16)11(4-1-7-6-17-19-18-7)10-5-8(20(23)24)2-3-9(10)12(21)22/h2-3,5-6,11H,1,4H2,(H,21,22)(H,17,18,19)
InChIKeyFZSAAUISHVUFPX-UHFFFAOYSA-N
XLogP2.69
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.69
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 4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid?
The IUPAC name of 4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid (CID 69264155) is 4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid.
What is the SMILES notation for 4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid?
The canonical SMILES for 4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1C(CCc1cn[nH]n1)C(F)(F)F.
What is the InChIKey of 4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid?
The InChIKey is FZSAAUISHVUFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O4/c14-13(15,16)11(4-1-7-6-17-19-18-7)10-5-8(20(23)24)2-3-9(10)12(21)22/h2-3,5-6,11H,1,4H2,(H,21,22)(H,17,18,19).
What are the key properties of 4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid?
4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid has a molecular weight of 344.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[1,1,1-trifluoro-4-(2H-triazol-4-yl)butan-2-yl]benzoic acid is sourced from PubChem (CID 69264155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).