1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine

C16H16FNOS — CID 106601237

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine
SMILESNC(Cc1cccc(F)c1)C1CSc2ccccc2O1
InChIInChI=1S/C16H16FNOS/c17-12-5-3-4-11(8-12)9-13(18)15-10-20-16-7-2-1-6-14(16)19-15/h1-8,13,15H,9-10,18H2
InChIKeyKSFHZFLEDNKFLQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.25
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine (PubChem CID 106601237) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine
PubChem CID106601237
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine
SMILESNC(Cc1cccc(F)c1)C1CSc2ccccc2O1
InChIInChI=1S/C16H16FNOS/c17-12-5-3-4-11(8-12)9-13(18)15-10-20-16-7-2-1-6-14(16)19-15/h1-8,13,15H,9-10,18H2
InChIKeyKSFHZFLEDNKFLQ-UHFFFAOYSA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine (CID 106601237) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine is NC(Cc1cccc(F)c1)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine?
The InChIKey is KSFHZFLEDNKFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c17-12-5-3-4-11(8-12)9-13(18)15-10-20-16-7-2-1-6-14(16)19-15/h1-8,13,15H,9-10,18H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine has a molecular weight of 289.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 106601237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).