1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine

C16H13F2NS — CID 58459196

IUPAC1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine
SMILESCC(N)c1sc2ccccc2c1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H13F2NS/c1-9(19)16-15(10-6-11(17)8-12(18)7-10)13-4-2-3-5-14(13)20-16/h2-9H,19H2,1H3
InChIKeyUUCRHIAGLDHDEM-UHFFFAOYSA-N
MW289.35 g/mol
LogP4.87
Rot. Bonds2

About 1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine

1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine (PubChem CID 58459196) has the molecular formula C16H13F2NS and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine.

Molecular Properties

Compound Name1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine
PubChem CID58459196
Molecular FormulaC16H13F2NS
Molecular Weight289.35 g/mol
Exact Mass289.07
IUPAC Name1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine
SMILESCC(N)c1sc2ccccc2c1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H13F2NS/c1-9(19)16-15(10-6-11(17)8-12(18)7-10)13-4-2-3-5-14(13)20-16/h2-9H,19H2,1H3
InChIKeyUUCRHIAGLDHDEM-UHFFFAOYSA-N
XLogP4.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine?
The IUPAC name of 1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine (CID 58459196) is 1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine.
What is the SMILES notation for 1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine?
The canonical SMILES for 1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine is CC(N)c1sc2ccccc2c1-c1cc(F)cc(F)c1.
What is the InChIKey of 1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine?
The InChIKey is UUCRHIAGLDHDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NS/c1-9(19)16-15(10-6-11(17)8-12(18)7-10)13-4-2-3-5-14(13)20-16/h2-9H,19H2,1H3.
What are the key properties of 1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine?
1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine has a molecular weight of 289.35 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-difluorophenyl)-1-benzothiophen-2-yl]ethanamine is sourced from PubChem (CID 58459196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).