2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol

C10H15F3N4O3 — CID 107485882

IUPAC2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCc1ncc([N+](=O)[O-])n1CCN(CCO)CC(F)(F)F
InChIInChI=1S/C10H15F3N4O3/c1-8-14-6-9(17(19)20)16(8)3-2-15(4-5-18)7-10(11,12)13/h6,18H,2-5,7H2,1H3
InChIKeyCJOCCXMYNVORQL-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.96
Rot. Bonds7

About 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol

2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol (PubChem CID 107485882) has the molecular formula C10H15F3N4O3 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol
PubChem CID107485882
Molecular FormulaC10H15F3N4O3
Molecular Weight296.25 g/mol
Exact Mass296.11
IUPAC Name2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCc1ncc([N+](=O)[O-])n1CCN(CCO)CC(F)(F)F
InChIInChI=1S/C10H15F3N4O3/c1-8-14-6-9(17(19)20)16(8)3-2-15(4-5-18)7-10(11,12)13/h6,18H,2-5,7H2,1H3
InChIKeyCJOCCXMYNVORQL-UHFFFAOYSA-N
XLogP0.96
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol?
The IUPAC name of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol (CID 107485882) is 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol?
The canonical SMILES for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol is Cc1ncc([N+](=O)[O-])n1CCN(CCO)CC(F)(F)F.
What is the InChIKey of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol?
The InChIKey is CJOCCXMYNVORQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O3/c1-8-14-6-9(17(19)20)16(8)3-2-15(4-5-18)7-10(11,12)13/h6,18H,2-5,7H2,1H3.
What are the key properties of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol?
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol has a molecular weight of 296.25 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol is sourced from PubChem (CID 107485882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).