3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine

C17H16FNOS — CID 22171177

IUPAC3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine
SMILESNCCC(Oc1ccc(F)c2ccsc12)c1ccccc1
InChIInChI=1S/C17H16FNOS/c18-14-6-7-16(17-13(14)9-11-21-17)20-15(8-10-19)12-4-2-1-3-5-12/h1-7,9,11,15H,8,10,19H2
InChIKeyCYQAJGMMMXGWNN-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.51
Rot. Bonds5

About 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine

3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine (PubChem CID 22171177) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine
PubChem CID22171177
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine
SMILESNCCC(Oc1ccc(F)c2ccsc12)c1ccccc1
InChIInChI=1S/C17H16FNOS/c18-14-6-7-16(17-13(14)9-11-21-17)20-15(8-10-19)12-4-2-1-3-5-12/h1-7,9,11,15H,8,10,19H2
InChIKeyCYQAJGMMMXGWNN-UHFFFAOYSA-N
XLogP4.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine?
The IUPAC name of 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine (CID 22171177) is 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine.
What is the SMILES notation for 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine?
The canonical SMILES for 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine is NCCC(Oc1ccc(F)c2ccsc12)c1ccccc1.
What is the InChIKey of 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine?
The InChIKey is CYQAJGMMMXGWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c18-14-6-7-16(17-13(14)9-11-21-17)20-15(8-10-19)12-4-2-1-3-5-12/h1-7,9,11,15H,8,10,19H2.
What are the key properties of 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine?
3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine has a molecular weight of 301.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-1-benzothiophen-7-yl)oxy]-3-phenylpropan-1-amine is sourced from PubChem (CID 22171177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).