3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide

C11H12BrF3N2O2 — CID 61115013

IUPAC3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESNc1cc(C(=O)N(CCO)CC(F)(F)F)ccc1Br
InChIInChI=1S/C11H12BrF3N2O2/c12-8-2-1-7(5-9(8)16)10(19)17(3-4-18)6-11(13,14)15/h1-2,5,18H,3-4,6,16H2
InChIKeyMBUZESWNHXUXEY-UHFFFAOYSA-N
MW341.13 g/mol
LogP2.03
Rot. Bonds4

About 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide

3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 61115013) has the molecular formula C11H12BrF3N2O2 and a molecular weight of 341.13 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID61115013
Molecular FormulaC11H12BrF3N2O2
Molecular Weight341.13 g/mol
Exact Mass340.00
IUPAC Name3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESNc1cc(C(=O)N(CCO)CC(F)(F)F)ccc1Br
InChIInChI=1S/C11H12BrF3N2O2/c12-8-2-1-7(5-9(8)16)10(19)17(3-4-18)6-11(13,14)15/h1-2,5,18H,3-4,6,16H2
InChIKeyMBUZESWNHXUXEY-UHFFFAOYSA-N
XLogP2.03
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide (CID 61115013) is 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide is Nc1cc(C(=O)N(CCO)CC(F)(F)F)ccc1Br.
What is the InChIKey of 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is MBUZESWNHXUXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O2/c12-8-2-1-7(5-9(8)16)10(19)17(3-4-18)6-11(13,14)15/h1-2,5,18H,3-4,6,16H2.
What are the key properties of 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide?
3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 341.13 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 61115013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).