3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol

C12H13BrF3NO2 — CID 104702462

About 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol

3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 104702462) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 104702462
• Molecular Formula: C12H13BrF3NO2
• Molecular Weight: 340.14 g/mol
• Exact Mass: 339.01
• IUPAC Name: 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol
• SMILES: OC(CNCc1cc(Br)cc2c1OCC2)C(F)(F)F
• InChI: InChI=1S/C12H13BrF3NO2/c13-9-3-7-1-2-19-11(7)8(4-9)5-17-6-10(18)12(14,15)16/h3-4,10,17-18H,1-2,5-6H2
• InChIKey: YNASJJWRBISEGP-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.14
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol (CID 104702462) is 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol is OC(CNCc1cc(Br)cc2c1OCC2)C(F)(F)F.

What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is YNASJJWRBISEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c13-9-3-7-1-2-19-11(7)8(4-9)5-17-6-10(18)12(14,15)16/h3-4,10,17-18H,1-2,5-6H2.

What are the key properties of 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol?

3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 340.14 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 104702462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).