[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide

C15H12BClF3O2- — CID 113403343

IUPAC[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide
SMILESF[B-](F)(F)c1ccccc1OCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C15H12BClF3O2/c17-12-7-10-5-6-21-15(10)11(8-12)9-22-14-4-2-1-3-13(14)16(18,19)20/h1-4,7-8H,5-6,9H2/q-1
InChIKeyNXQJBQFBMCQVOX-UHFFFAOYSA-N
MW327.52 g/mol
LogP3.91
Rot. Bonds4

About [2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide

[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide (PubChem CID 113403343) has the molecular formula C15H12BClF3O2- and a molecular weight of 327.52 g/mol. Its IUPAC name is [2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide
PubChem CID113403343
Molecular FormulaC15H12BClF3O2-
Molecular Weight327.52 g/mol
Exact Mass327.06
IUPAC Name[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide
SMILESF[B-](F)(F)c1ccccc1OCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C15H12BClF3O2/c17-12-7-10-5-6-21-15(10)11(8-12)9-22-14-4-2-1-3-13(14)16(18,19)20/h1-4,7-8H,5-6,9H2/q-1
InChIKeyNXQJBQFBMCQVOX-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide?
The IUPAC name of [2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide (CID 113403343) is [2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide.
What is the SMILES notation for [2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide?
The canonical SMILES for [2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide is F[B-](F)(F)c1ccccc1OCc1cc(Cl)cc2c1OCC2.
What is the InChIKey of [2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide?
The InChIKey is NXQJBQFBMCQVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BClF3O2/c17-12-7-10-5-6-21-15(10)11(8-12)9-22-14-4-2-1-3-13(14)16(18,19)20/h1-4,7-8H,5-6,9H2/q-1.
What are the key properties of [2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide?
[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide has a molecular weight of 327.52 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]-trifluoroboranuide is sourced from PubChem (CID 113403343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).