2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine

C24H31F3N2O2S — CID 143480710

IUPAC2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine
SMILESCC1CCN(S(C)(=O)=O)C1.CCc1cccc(C(F)(F)F)c1.Cc1ccc(C#N)c(C)c1
InChIInChI=1S/C9H9F3.C9H9N.C6H13NO2S/c1-2-7-4-3-5-8(6-7)9(10,11)12;1-7-3-4-9(6-10)8(2)5-7;1-6-3-4-7(5-6)10(2,8)9/h3-6H,2H2,1H3;3-5H,1-2H3;6H,3-5H2,1-2H3
InChIKeyHTMCUMRCFBVGSC-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.73
Rot. Bonds2

About 2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine

2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine (PubChem CID 143480710) has the molecular formula C24H31F3N2O2S and a molecular weight of 468.59 g/mol. Its IUPAC name is 2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine
PubChem CID143480710
Molecular FormulaC24H31F3N2O2S
Molecular Weight468.59 g/mol
Exact Mass468.21
IUPAC Name2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine
SMILESCC1CCN(S(C)(=O)=O)C1.CCc1cccc(C(F)(F)F)c1.Cc1ccc(C#N)c(C)c1
InChIInChI=1S/C9H9F3.C9H9N.C6H13NO2S/c1-2-7-4-3-5-8(6-7)9(10,11)12;1-7-3-4-9(6-10)8(2)5-7;1-6-3-4-7(5-6)10(2,8)9/h3-6H,2H2,1H3;3-5H,1-2H3;6H,3-5H2,1-2H3
InChIKeyHTMCUMRCFBVGSC-UHFFFAOYSA-N
XLogP5.73
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Fluoro-2-[(2-methyl-4-phenylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 136546224
(3S,4R)-1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 136582404
2-chloro-4-[1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 71187642
N-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide
CID 141104688
4-[2-Fluoro-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]benzonitrile
CID 143369554
4-[3,5-difluoro-4-[(3R)-3-methylpyrrolidin-1-yl]sulfonylphenyl]benzonitrile
CID 143369599
2,4-Dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine
CID 143480482
1-Ethyl-3-methylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methyl-2-(trifluoromethyl)benzonitrile
CID 143480673
2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine
CID 143480719
1,3-Dimethylpyrrolidine;1-ethyl-2-(trifluoromethyl)benzene;4-methylbenzonitrile
CID 143480750
methyl [3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate
CID 175008133
Methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate
CID 175008134

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine?
The IUPAC name of 2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine (CID 143480710) is 2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine.
What is the SMILES notation for 2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine?
The canonical SMILES for 2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine is CC1CCN(S(C)(=O)=O)C1.CCc1cccc(C(F)(F)F)c1.Cc1ccc(C#N)c(C)c1.
What is the InChIKey of 2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine?
The InChIKey is HTMCUMRCFBVGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3.C9H9N.C6H13NO2S/c1-2-7-4-3-5-8(6-7)9(10,11)12;1-7-3-4-9(6-10)8(2)5-7;1-6-3-4-7(5-6)10(2,8)9/h3-6H,2H2,1H3;3-5H,1-2H3;6H,3-5H2,1-2H3.
What are the key properties of 2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine?
2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine has a molecular weight of 468.59 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylbenzonitrile;1-ethyl-3-(trifluoromethyl)benzene;3-methyl-1-methylsulfonylpyrrolidine is sourced from PubChem (CID 143480710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).