5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide

C9H8BrF3N2O2 — CID 82721457

IUPAC5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide
SMILESNc1ccc(Br)c(C(=O)NOCC(F)(F)F)c1
InChIInChI=1S/C9H8BrF3N2O2/c10-7-2-1-5(14)3-6(7)8(16)15-17-4-9(11,12)13/h1-3H,4,14H2,(H,15,16)
InChIKeyNIXKOZWOAFPUNY-UHFFFAOYSA-N
MW313.07 g/mol
LogP2.26
Rot. Bonds3

About 5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide

5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 82721457) has the molecular formula C9H8BrF3N2O2 and a molecular weight of 313.07 g/mol. Its IUPAC name is 5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide
PubChem CID82721457
Molecular FormulaC9H8BrF3N2O2
Molecular Weight313.07 g/mol
Exact Mass311.97
IUPAC Name5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide
SMILESNc1ccc(Br)c(C(=O)NOCC(F)(F)F)c1
InChIInChI=1S/C9H8BrF3N2O2/c10-7-2-1-5(14)3-6(7)8(16)15-17-4-9(11,12)13/h1-3H,4,14H2,(H,15,16)
InChIKeyNIXKOZWOAFPUNY-UHFFFAOYSA-N
XLogP2.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide (CID 82721457) is 5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide is Nc1ccc(Br)c(C(=O)NOCC(F)(F)F)c1.
What is the InChIKey of 5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is NIXKOZWOAFPUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2O2/c10-7-2-1-5(14)3-6(7)8(16)15-17-4-9(11,12)13/h1-3H,4,14H2,(H,15,16).
What are the key properties of 5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide?
5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 313.07 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 82721457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).