1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid

C23H23ClFNO5S — CID 87924233

IUPAC1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid
SMILESCNCc1cc(F)c(Cl)cc1Oc1ccc2c(c1)OCC2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H15ClFNO2.C7H8O3S/c1-19-9-11-6-14(18)13(17)8-16(11)21-12-3-2-10-4-5-20-15(10)7-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,6-8,19H,4-5,9H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyQILZALOAZIWTIB-UHFFFAOYSA-N
MW479.96 g/mol
LogP5.17
Rot. Bonds5

About 1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid

1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid (PubChem CID 87924233) has the molecular formula C23H23ClFNO5S and a molecular weight of 479.96 g/mol. Its IUPAC name is 1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid
PubChem CID87924233
Molecular FormulaC23H23ClFNO5S
Molecular Weight479.96 g/mol
Exact Mass479.10
IUPAC Name1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid
SMILESCNCc1cc(F)c(Cl)cc1Oc1ccc2c(c1)OCC2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H15ClFNO2.C7H8O3S/c1-19-9-11-6-14(18)13(17)8-16(11)21-12-3-2-10-4-5-20-15(10)7-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,6-8,19H,4-5,9H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyQILZALOAZIWTIB-UHFFFAOYSA-N
XLogP5.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid?
The IUPAC name of 1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid (CID 87924233) is 1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid is CNCc1cc(F)c(Cl)cc1Oc1ccc2c(c1)OCC2.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid?
The InChIKey is QILZALOAZIWTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2.C7H8O3S/c1-19-9-11-6-14(18)13(17)8-16(11)21-12-3-2-10-4-5-20-15(10)7-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,6-8,19H,4-5,9H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid?
1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid has a molecular weight of 479.96 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]-N-methylmethanamine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87924233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).