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

C23H23ClFNO5S — CID 87924183

IUPAC2-[4-chloro-2-(2,3-dihydro-1-benzofuran-5-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCCc1cc(F)c(Cl)cc1Oc1ccc2c(c1)CCO2
InChIInChI=1S/C16H15ClFNO2.C7H8O3S/c17-13-9-16(10(3-5-19)8-14(13)18)21-12-1-2-15-11(7-12)4-6-20-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7-9H,3-6,19H2;2-5H,1H3,(H,8,9,10)
InChIKeyBRSVKMPRAWMRLE-UHFFFAOYSA-N
MW479.96 g/mol
LogP4.95
Rot. Bonds5

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

2-[4-chloro-2-(2,3-dihydro-1-benzofuran-5-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid (PubChem CID 87924183) has the molecular formula C23H23ClFNO5S and a molecular weight of 479.96 g/mol. Its IUPAC name is 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-5-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(2,3-dihydro-1-benzofuran-5-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid
PubChem CID87924183
Molecular FormulaC23H23ClFNO5S
Molecular Weight479.96 g/mol
Exact Mass479.10
IUPAC Name2-[4-chloro-2-(2,3-dihydro-1-benzofuran-5-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCCc1cc(F)c(Cl)cc1Oc1ccc2c(c1)CCO2
InChIInChI=1S/C16H15ClFNO2.C7H8O3S/c17-13-9-16(10(3-5-19)8-14(13)18)21-12-1-2-15-11(7-12)4-6-20-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7-9H,3-6,19H2;2-5H,1H3,(H,8,9,10)
InChIKeyBRSVKMPRAWMRLE-UHFFFAOYSA-N
XLogP4.95
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.95
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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Related Compounds

CID 69631367
CID 69631367
CID 87924182
CID 87924182
CID 87924184
CID 87924184
CID 87924235
CID 87924235
CID 87924180
CID 87924180
CID 87924233
CID 87924233
CID 87924236
CID 87924236

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-5-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid?
The IUPAC name of 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-5-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid (CID 87924183) is 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-5-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-5-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-5-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NCCc1cc(F)c(Cl)cc1Oc1ccc2c(c1)CCO2.
What is the InChIKey of 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-5-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid?
The InChIKey is BRSVKMPRAWMRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2.C7H8O3S/c17-13-9-16(10(3-5-19)8-14(13)18)21-12-1-2-15-11(7-12)4-6-20-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7-9H,3-6,19H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-5-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid?
2-[4-chloro-2-(2,3-dihydro-1-benzofuran-5-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid has a molecular weight of 479.96 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(2,3-dihydro-1-benzofuran-5-yloxy)-5-fluorophenyl]ethanamine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87924183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).