4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid

C14H13F3N2O6 — CID 86643837

IUPAC4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1N(C(=O)C(F)(F)F)C1CCOCC1
InChIInChI=1S/C14H13F3N2O6/c15-14(16,17)13(22)18(8-3-5-25-6-4-8)11-7-9(19(23)24)1-2-10(11)12(20)21/h1-2,7-8H,3-6H2,(H,20,21)
InChIKeyRLMJKSISKNIJRF-UHFFFAOYSA-N
MW362.26 g/mol
LogP2.37
Rot. Bonds4

About 4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid

4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 86643837) has the molecular formula C14H13F3N2O6 and a molecular weight of 362.26 g/mol. Its IUPAC name is 4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID86643837
Molecular FormulaC14H13F3N2O6
Molecular Weight362.26 g/mol
Exact Mass362.07
IUPAC Name4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1N(C(=O)C(F)(F)F)C1CCOCC1
InChIInChI=1S/C14H13F3N2O6/c15-14(16,17)13(22)18(8-3-5-25-6-4-8)11-7-9(19(23)24)1-2-10(11)12(20)21/h1-2,7-8H,3-6H2,(H,20,21)
InChIKeyRLMJKSISKNIJRF-UHFFFAOYSA-N
XLogP2.37
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
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-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 86643837) is 4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1N(C(=O)C(F)(F)F)C1CCOCC1.
What is the InChIKey of 4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is RLMJKSISKNIJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O6/c15-14(16,17)13(22)18(8-3-5-25-6-4-8)11-7-9(19(23)24)1-2-10(11)12(20)21/h1-2,7-8H,3-6H2,(H,20,21).
What are the key properties of 4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid?
4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 362.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 86643837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).