3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide

C10H9BrF3NO4 — CID 165437757

IUPAC3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide
SMILESO=C(NOCCO)c1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C10H9BrF3NO4/c11-7-3-6(9(17)15-18-2-1-16)4-8(5-7)19-10(12,13)14/h3-5,16H,1-2H2,(H,15,17)
InChIKeyOTWBUFJISSCJEQ-UHFFFAOYSA-N
MW344.08 g/mol
LogP2.00
Rot. Bonds5

About 3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide

3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide (PubChem CID 165437757) has the molecular formula C10H9BrF3NO4 and a molecular weight of 344.08 g/mol. Its IUPAC name is 3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide
PubChem CID165437757
Molecular FormulaC10H9BrF3NO4
Molecular Weight344.08 g/mol
Exact Mass342.97
IUPAC Name3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide
SMILESO=C(NOCCO)c1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C10H9BrF3NO4/c11-7-3-6(9(17)15-18-2-1-16)4-8(5-7)19-10(12,13)14/h3-5,16H,1-2H2,(H,15,17)
InChIKeyOTWBUFJISSCJEQ-UHFFFAOYSA-N
XLogP2.00
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.08
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide?
The IUPAC name of 3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide (CID 165437757) is 3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide is O=C(NOCCO)c1cc(Br)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide?
The InChIKey is OTWBUFJISSCJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO4/c11-7-3-6(9(17)15-18-2-1-16)4-8(5-7)19-10(12,13)14/h3-5,16H,1-2H2,(H,15,17).
What are the key properties of 3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide?
3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide has a molecular weight of 344.08 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-hydroxyethoxy)-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 165437757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).