(2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine

C18H18FNOS — CID 58685509

IUPAC(2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine
SMILESCNC[C@H](F)[C@H](Oc1cccc2sccc12)c1ccccc1
InChIInChI=1S/C18H18FNOS/c1-20-12-15(19)18(13-6-3-2-4-7-13)21-16-8-5-9-17-14(16)10-11-22-17/h2-11,15,18,20H,12H2,1H3/t15-,18+/m0/s1
InChIKeyVVURGHPTQHAIHW-MAUKXSAKSA-N
MW315.41 g/mol
LogP4.58
Rot. Bonds6

About (2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine

(2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine (PubChem CID 58685509) has the molecular formula C18H18FNOS and a molecular weight of 315.41 g/mol. Its IUPAC name is (2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine
PubChem CID58685509
Molecular FormulaC18H18FNOS
Molecular Weight315.41 g/mol
Exact Mass315.11
IUPAC Name(2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine
SMILESCNC[C@H](F)[C@H](Oc1cccc2sccc12)c1ccccc1
InChIInChI=1S/C18H18FNOS/c1-20-12-15(19)18(13-6-3-2-4-7-13)21-16-8-5-9-17-14(16)10-11-22-17/h2-11,15,18,20H,12H2,1H3/t15-,18+/m0/s1
InChIKeyVVURGHPTQHAIHW-MAUKXSAKSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of (2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine (CID 58685509) is (2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for (2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for (2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine is CNC[C@H](F)[C@H](Oc1cccc2sccc12)c1ccccc1.
What is the InChIKey of (2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine?
The InChIKey is VVURGHPTQHAIHW-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H18FNOS/c1-20-12-15(19)18(13-6-3-2-4-7-13)21-16-8-5-9-17-14(16)10-11-22-17/h2-11,15,18,20H,12H2,1H3/t15-,18+/m0/s1.
What are the key properties of (2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine?
(2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine has a molecular weight of 315.41 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(1-benzothiophen-4-yloxy)-2-fluoro-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 58685509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).