2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine

C16H15F2NOS — CID 106601157

IUPAC2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine
SMILESNC(Cc1cc(F)ccc1F)C1CSc2ccccc2O1
InChIInChI=1S/C16H15F2NOS/c17-11-5-6-12(18)10(7-11)8-13(19)15-9-21-16-4-2-1-3-14(16)20-15/h1-7,13,15H,8-9,19H2
InChIKeyQVJREADKWSCXGA-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.39
Rot. Bonds3

About 2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine

2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine (PubChem CID 106601157) has the molecular formula C16H15F2NOS and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine
PubChem CID106601157
Molecular FormulaC16H15F2NOS
Molecular Weight307.37 g/mol
Exact Mass307.08
IUPAC Name2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine
SMILESNC(Cc1cc(F)ccc1F)C1CSc2ccccc2O1
InChIInChI=1S/C16H15F2NOS/c17-11-5-6-12(18)10(7-11)8-13(19)15-9-21-16-4-2-1-3-14(16)20-15/h1-7,13,15H,8-9,19H2
InChIKeyQVJREADKWSCXGA-UHFFFAOYSA-N
XLogP3.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine?
The IUPAC name of 2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine (CID 106601157) is 2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine.
What is the SMILES notation for 2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine?
The canonical SMILES for 2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine is NC(Cc1cc(F)ccc1F)C1CSc2ccccc2O1.
What is the InChIKey of 2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine?
The InChIKey is QVJREADKWSCXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NOS/c17-11-5-6-12(18)10(7-11)8-13(19)15-9-21-16-4-2-1-3-14(16)20-15/h1-7,13,15H,8-9,19H2.
What are the key properties of 2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine?
2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine has a molecular weight of 307.37 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine is sourced from PubChem (CID 106601157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).