2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone

C19H18F3NO2S — CID 10134432

IUPAC2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone
SMILESCSc1ccc(Oc2ccccc2C2CCCN2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO2S/c1-26-14-10-8-13(9-11-14)25-17-7-3-2-5-15(17)16-6-4-12-23(16)18(24)19(20,21)22/h2-3,5,7-11,16H,4,6,12H2,1H3
InChIKeyCWIZELJUVGEYPT-UHFFFAOYSA-N
MW381.42 g/mol
LogP5.43
Rot. Bonds4

About 2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 10134432) has the molecular formula C19H18F3NO2S and a molecular weight of 381.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone
PubChem CID10134432
Molecular FormulaC19H18F3NO2S
Molecular Weight381.42 g/mol
Exact Mass381.10
IUPAC Name2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone
SMILESCSc1ccc(Oc2ccccc2C2CCCN2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO2S/c1-26-14-10-8-13(9-11-14)25-17-7-3-2-5-15(17)16-6-4-12-23(16)18(24)19(20,21)22/h2-3,5,7-11,16H,4,6,12H2,1H3
InChIKeyCWIZELJUVGEYPT-UHFFFAOYSA-N
XLogP5.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.42
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-1-(2-(4-(methylthio)phenoxy)phenyl)methanamine
CID 9900179
1-(5-fluoro-2-(4-(methylsulfinyl)phenoxy)phenyl)-N,N-dimethylmethanamine
CID 44579403
1-(5-fluoro-2-(4-(methylsulfonyl)phenoxy)phenyl)-N,N-dimethylmethanamine
CID 44579404
(5-fluoro-2-(4-(methylthio)phenoxy)phenyl)-N,N-dimethylmethanamine
CID 44593522
1-Benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
CID 46943781
1-[2-(2,5-Dimethoxyphenyl)pyrrolidin-1-yl]-2-phenylsulfanylpropan-1-one
CID 45847054
3-Methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 46947894
4-[(3-hydroxyphenyl)thio]-N-methyl-N-[2-(trifluoromethoxy)benzyl]butanamide
CID 46234337
4-[(4-Fluorophenyl)thio]-N-(2-isopropoxybenzyl)-N-methylbutanamide
CID 46235110
N-(5-fluoro-2-isopropoxybenzyl)-4-[(4-fluorophenyl)thio]-N-methylbutanamide
CID 46235407
N-(5-Fluoro-2-methoxybenzyl)-4-[(4-fluorophenyl)thio]-N-methylbutanamide
CID 46235553
N-[2-(Allyloxy)benzyl]-4-[(4-fluorophenyl)thio]-N-methylbutanamide
CID 46235557

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone (CID 10134432) is 2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone is CSc1ccc(Oc2ccccc2C2CCCN2C(=O)C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is CWIZELJUVGEYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2S/c1-26-14-10-8-13(9-11-14)25-17-7-3-2-5-15(17)16-6-4-12-23(16)18(24)19(20,21)22/h2-3,5,7-11,16H,4,6,12H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 381.42 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[2-(4-methylsulfanylphenoxy)phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 10134432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).