2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine

C₁₆H₂₃BrFNO — CID 105015421

About 2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine

2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine (PubChem CID 105015421) has the molecular formula C₁₆H₂₃BrFNO and a molecular weight of 344.27 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine.

Molecular Properties

• Compound Name: 2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine
• PubChem CID: 105015421
• Molecular Formula: C₁₆H₂₃BrFNO
• Molecular Weight: 344.27 g/mol
• Exact Mass: 343.09
• IUPAC Name: 2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine
• SMILES: CNC(Cc1cc(F)cc(Br)c1)C1C(C)OC(C)C1C
• InChI: InChI=1S/C16H23BrFNO/c1-9-10(2)20-11(3)16(9)15(19-4)7-12-5-13(17)8-14(18)6-12/h5-6,8-11,15-16,19H,7H2,1-4H3
• InChIKey: YKBBSMUHBXGECH-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.27
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine?

The IUPAC name of 2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine (CID 105015421) is 2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine.

What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine?

The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine is CNC(Cc1cc(F)cc(Br)c1)C1C(C)OC(C)C1C.

What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine?

The InChIKey is YKBBSMUHBXGECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO/c1-9-10(2)20-11(3)16(9)15(19-4)7-12-5-13(17)8-14(18)6-12/h5-6,8-11,15-16,19H,7H2,1-4H3.

What are the key properties of 2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine?

2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine has a molecular weight of 344.27 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,5-trimethyloxolan-3-yl)ethanamine is sourced from PubChem (CID 105015421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 105015421 — identifiers, structure, computed properties (public domain)

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