7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid

C10H12F3N3O4 — CID 18994201

IUPAC7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid
SMILESO=C(O)C(CCCCC(F)(F)F)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C10H12F3N3O4/c11-10(12,13)4-2-1-3-7(9(17)18)15-5-8(14-6-15)16(19)20/h5-7H,1-4H2,(H,17,18)
InChIKeyARZZXTOTUCZCMP-UHFFFAOYSA-N
MW295.22 g/mol
LogP2.54
Rot. Bonds7

About 7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid

7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid (PubChem CID 18994201) has the molecular formula C10H12F3N3O4 and a molecular weight of 295.22 g/mol. Its IUPAC name is 7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid.

Molecular Properties

Compound Name7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid
PubChem CID18994201
Molecular FormulaC10H12F3N3O4
Molecular Weight295.22 g/mol
Exact Mass295.08
IUPAC Name7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid
SMILESO=C(O)C(CCCCC(F)(F)F)n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C10H12F3N3O4/c11-10(12,13)4-2-1-3-7(9(17)18)15-5-8(14-6-15)16(19)20/h5-7H,1-4H2,(H,17,18)
InChIKeyARZZXTOTUCZCMP-UHFFFAOYSA-N
XLogP2.54
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid?
The IUPAC name of 7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid (CID 18994201) is 7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid.
What is the SMILES notation for 7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid?
The canonical SMILES for 7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid is O=C(O)C(CCCCC(F)(F)F)n1cnc([N+](=O)[O-])c1.
What is the InChIKey of 7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid?
The InChIKey is ARZZXTOTUCZCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4/c11-10(12,13)4-2-1-3-7(9(17)18)15-5-8(14-6-15)16(19)20/h5-7H,1-4H2,(H,17,18).
What are the key properties of 7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid?
7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid has a molecular weight of 295.22 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-2-(4-nitroimidazol-1-yl)heptanoic acid is sourced from PubChem (CID 18994201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).