3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine

C19H18F3NOS — CID 22171122

IUPAC3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESCNCCC(Oc1cccc2ccsc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3NOS/c1-23-10-8-16(14-5-2-6-15(12-14)19(20,21)22)24-17-7-3-4-13-9-11-25-18(13)17/h2-7,9,11-12,16,23H,8,10H2,1H3
InChIKeyUSZLLNFCNRAVLC-UHFFFAOYSA-N
MW365.42 g/mol
LogP5.65
Rot. Bonds6

About 3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine

3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 22171122) has the molecular formula C19H18F3NOS and a molecular weight of 365.42 g/mol. Its IUPAC name is 3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID22171122
Molecular FormulaC19H18F3NOS
Molecular Weight365.42 g/mol
Exact Mass365.11
IUPAC Name3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESCNCCC(Oc1cccc2ccsc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3NOS/c1-23-10-8-16(14-5-2-6-15(12-14)19(20,21)22)24-17-7-3-4-13-9-11-25-18(13)17/h2-7,9,11-12,16,23H,8,10H2,1H3
InChIKeyUSZLLNFCNRAVLC-UHFFFAOYSA-N
XLogP5.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.42
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 60835
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(+-)-Duloxetine
CID 122252
(R)-Duloxetine
CID 10334821
(3S)-3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 9903115
(3S)-3-[(5-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 9968369
(3S)-3-(1-benzothiophen-4-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 9994801
(3S)-3-(1-benzothiophen-6-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 10268559
(3R)-3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 44395207
(3R)-3-[(5-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 44395245
3-(1-benzothiophen-7-yloxy)-3-(3-methoxyphenyl)-N-methylpropan-1-amine
CID 22171146
3-(1-benzothiophen-7-yloxy)-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 22171167

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of 3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 22171122) is 3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for 3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for 3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine is CNCCC(Oc1cccc2ccsc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is USZLLNFCNRAVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NOS/c1-23-10-8-16(14-5-2-6-15(12-14)19(20,21)22)24-17-7-3-4-13-9-11-25-18(13)17/h2-7,9,11-12,16,23H,8,10H2,1H3.
What are the key properties of 3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 365.42 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-7-yloxy)-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 22171122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).