2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine

C25H33F3N2 — CID 143480719

IUPAC2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine
SMILESCCc1ccccc1.C[C@H]1CCN(CCC(F)(F)F)C1.Cc1ccc(C#N)c(C)c1
InChIInChI=1S/C9H9N.C8H14F3N.C8H10/c1-7-3-4-9(6-10)8(2)5-7;1-7-2-4-12(6-7)5-3-8(9,10)11;1-2-8-6-4-3-5-7-8/h3-5H,1-2H3;7H,2-6H2,1H3;3-7H,2H2,1H3/t;7-;/m.0./s1
InChIKeyARGTZTOPVZKESG-IXSARBFQSA-N
MW418.55 g/mol
LogP6.70
Rot. Bonds3

About 2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine

2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine (PubChem CID 143480719) has the molecular formula C25H33F3N2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine.

Molecular Properties

Compound Name2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine
PubChem CID143480719
Molecular FormulaC25H33F3N2
Molecular Weight418.55 g/mol
Exact Mass418.26
IUPAC Name2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine
SMILESCCc1ccccc1.C[C@H]1CCN(CCC(F)(F)F)C1.Cc1ccc(C#N)c(C)c1
InChIInChI=1S/C9H9N.C8H14F3N.C8H10/c1-7-3-4-9(6-10)8(2)5-7;1-7-2-4-12(6-7)5-3-8(9,10)11;1-2-8-6-4-3-5-7-8/h3-5H,1-2H3;7H,2-6H2,1H3;3-7H,2H2,1H3/t;7-;/m.0./s1
InChIKeyARGTZTOPVZKESG-IXSARBFQSA-N
XLogP6.70
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.55
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine?
The IUPAC name of 2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine (CID 143480719) is 2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine.
What is the SMILES notation for 2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine?
The canonical SMILES for 2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine is CCc1ccccc1.C[C@H]1CCN(CCC(F)(F)F)C1.Cc1ccc(C#N)c(C)c1.
What is the InChIKey of 2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine?
The InChIKey is ARGTZTOPVZKESG-IXSARBFQSA-N. The full InChI is InChI=1S/C9H9N.C8H14F3N.C8H10/c1-7-3-4-9(6-10)8(2)5-7;1-7-2-4-12(6-7)5-3-8(9,10)11;1-2-8-6-4-3-5-7-8/h3-5H,1-2H3;7H,2-6H2,1H3;3-7H,2H2,1H3/t;7-;/m.0./s1.
What are the key properties of 2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine?
2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine has a molecular weight of 418.55 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylbenzonitrile;ethylbenzene;(3S)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine is sourced from PubChem (CID 143480719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).