1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol

C15H18F3NO2S — CID 167921704

IUPAC1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
SMILESCN(Cc1csc2ccccc12)CC(O)COCC(F)(F)F
InChIInChI=1S/C15H18F3NO2S/c1-19(7-12(20)8-21-10-15(16,17)18)6-11-9-22-14-5-3-2-4-13(11)14/h2-5,9,12,20H,6-8,10H2,1H3
InChIKeyCAPLZLCKICRKAX-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.27
Rot. Bonds7

About 1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol

1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol (PubChem CID 167921704) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
PubChem CID167921704
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol
SMILESCN(Cc1csc2ccccc12)CC(O)COCC(F)(F)F
InChIInChI=1S/C15H18F3NO2S/c1-19(7-12(20)8-21-10-15(16,17)18)6-11-9-22-14-5-3-2-4-13(11)14/h2-5,9,12,20H,6-8,10H2,1H3
InChIKeyCAPLZLCKICRKAX-UHFFFAOYSA-N
XLogP3.27
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-2,2,2-trifluoro-N-methylethanamine
CID 115257994
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-N,2-dimethylpropan-1-amine
CID 126804186
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
1-[3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxypropyl]pyrrolidin-2-one
CID 111116380
2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]butan-1-ol
CID 115250957
1-(1-benzothiophen-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103147970
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 138045748
1-(1-benzothiophen-3-yl)-3-methoxypropan-2-ol
CID 63739171
2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 63737039
1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 78845798
3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 116932204

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The IUPAC name of 1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol (CID 167921704) is 1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol.
What is the SMILES notation for 1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The canonical SMILES for 1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol is CN(Cc1csc2ccccc12)CC(O)COCC(F)(F)F.
What is the InChIKey of 1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The InChIKey is CAPLZLCKICRKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c1-19(7-12(20)8-21-10-15(16,17)18)6-11-9-22-14-5-3-2-4-13(11)14/h2-5,9,12,20H,6-8,10H2,1H3.
What are the key properties of 1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol?
1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol has a molecular weight of 333.38 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-(2,2,2-trifluoroethoxy)propan-2-ol is sourced from PubChem (CID 167921704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).