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

C18H18FNOS — CID 22171132

IUPAC3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(Oc1ccc(F)c2sccc12)c1ccccc1
InChIInChI=1S/C18H18FNOS/c1-20-11-9-16(13-5-3-2-4-6-13)21-17-8-7-15(19)18-14(17)10-12-22-18/h2-8,10,12,16,20H,9,11H2,1H3
InChIKeyFWXAHOQYGHIPNV-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.77
Rot. Bonds6

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

3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine (PubChem CID 22171132) has the molecular formula C18H18FNOS and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
PubChem CID22171132
Molecular FormulaC18H18FNOS
Molecular Weight315.41 g/mol
Exact Mass315.11
IUPAC Name3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(Oc1ccc(F)c2sccc12)c1ccccc1
InChIInChI=1S/C18H18FNOS/c1-20-11-9-16(13-5-3-2-4-6-13)21-17-8-7-15(19)18-14(17)10-12-22-18/h2-8,10,12,16,20H,9,11H2,1H3
InChIKeyFWXAHOQYGHIPNV-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(5-fluoro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine
CID 58630752
(3R)-N-methyl-3-phenyl-3-thieno[2,3-c]pyridin-4-yloxypropan-1-amine
CID 10382276
3-(2-fluoro-4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 164613837
N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine
CID 87730579
(E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
CID 87903366
3-[5-chloro-2-(trifluoromethyl)phenoxy]-N-methyl-3-phenylpropan-1-amine;hydrochloride
CID 22489955
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078
(3R)-3-(1-benzofuran-4-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 58630691
3-(2-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 19102986
(3R)-3-(2-iodo-4-methylphenoxy)-N-methyl-3-phenylpropan-1-amine;hydrochloride
CID 45262226
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456

Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of 3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine (CID 22171132) is 3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for 3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for 3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine is CNCCC(Oc1ccc(F)c2sccc12)c1ccccc1.
What is the InChIKey of 3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine?
The InChIKey is FWXAHOQYGHIPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNOS/c1-20-11-9-16(13-5-3-2-4-6-13)21-17-8-7-15(19)18-14(17)10-12-22-18/h2-8,10,12,16,20H,9,11H2,1H3.
What are the key properties of 3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine?
3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine has a molecular weight of 315.41 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoro-1-benzothiophen-4-yl)oxy]-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 22171132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).