N-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide

C13H17BrFN2O2+ — CID 2480161

IUPACN-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide
SMILESC[N+]1(CC(=O)Nc2ccc(Br)cc2F)CCOCC1
InChIInChI=1S/C13H16BrFN2O2/c1-17(4-6-19-7-5-17)9-13(18)16-12-3-2-10(14)8-11(12)15/h2-3,8H,4-7,9H2,1H3/p+1
InChIKeyUSDOSIKBJJERML-UHFFFAOYSA-O
MW332.19 g/mol
LogP2.00
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide

N-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide (PubChem CID 2480161) has the molecular formula C13H17BrFN2O2+ and a molecular weight of 332.19 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide
PubChem CID2480161
Molecular FormulaC13H17BrFN2O2+
Molecular Weight332.19 g/mol
Exact Mass331.05
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide
SMILESC[N+]1(CC(=O)Nc2ccc(Br)cc2F)CCOCC1
InChIInChI=1S/C13H16BrFN2O2/c1-17(4-6-19-7-5-17)9-13(18)16-12-3-2-10(14)8-11(12)15/h2-3,8H,4-7,9H2,1H3/p+1
InChIKeyUSDOSIKBJJERML-UHFFFAOYSA-O
XLogP2.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide (CID 2480161) is N-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide is C[N+]1(CC(=O)Nc2ccc(Br)cc2F)CCOCC1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide?
The InChIKey is USDOSIKBJJERML-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16BrFN2O2/c1-17(4-6-19-7-5-17)9-13(18)16-12-3-2-10(14)8-11(12)15/h2-3,8H,4-7,9H2,1H3/p+1.
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide?
N-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide has a molecular weight of 332.19 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-(4-methylmorpholin-4-ium-4-yl)acetamide is sourced from PubChem (CID 2480161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).