2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine

C29H40F4N2O2S — CID 143480482

IUPAC2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine
SMILESC=C1CCN(S(=O)(=O)CC(C)C(F)(F)F)C1.CC.CCc1cc(F)ccc1C.Cc1ccc(C#N)c(C)c1
InChIInChI=1S/C9H14F3NO2S.C9H11F.C9H9N.C2H6/c1-7-3-4-13(5-7)16(14,15)6-8(2)9(10,11)12;1-3-8-6-9(10)5-4-7(8)2;1-7-3-4-9(6-10)8(2)5-7;1-2/h8H,1,3-6H2,2H3;4-6H,3H2,1-2H3;3-5H,1-2H3;1-2H3
InChIKeyXPPBLDCOSSZYQU-UHFFFAOYSA-N
MW556.71 g/mol
LogP7.67
Rot. Bonds4

About 2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine

2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine (PubChem CID 143480482) has the molecular formula C29H40F4N2O2S and a molecular weight of 556.71 g/mol. Its IUPAC name is 2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine
PubChem CID143480482
Molecular FormulaC29H40F4N2O2S
Molecular Weight556.71 g/mol
Exact Mass556.27
IUPAC Name2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine
SMILESC=C1CCN(S(=O)(=O)CC(C)C(F)(F)F)C1.CC.CCc1cc(F)ccc1C.Cc1ccc(C#N)c(C)c1
InChIInChI=1S/C9H14F3NO2S.C9H11F.C9H9N.C2H6/c1-7-3-4-13(5-7)16(14,15)6-8(2)9(10,11)12;1-3-8-6-9(10)5-4-7(8)2;1-7-3-4-9(6-10)8(2)5-7;1-2/h8H,1,3-6H2,2H3;4-6H,3H2,1-2H3;3-5H,1-2H3;1-2H3
InChIKeyXPPBLDCOSSZYQU-UHFFFAOYSA-N
XLogP7.67
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine?
The IUPAC name of 2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine (CID 143480482) is 2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine.
What is the SMILES notation for 2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine?
The canonical SMILES for 2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine is C=C1CCN(S(=O)(=O)CC(C)C(F)(F)F)C1.CC.CCc1cc(F)ccc1C.Cc1ccc(C#N)c(C)c1.
What is the InChIKey of 2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine?
The InChIKey is XPPBLDCOSSZYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S.C9H11F.C9H9N.C2H6/c1-7-3-4-13(5-7)16(14,15)6-8(2)9(10,11)12;1-3-8-6-9(10)5-4-7(8)2;1-7-3-4-9(6-10)8(2)5-7;1-2/h8H,1,3-6H2,2H3;4-6H,3H2,1-2H3;3-5H,1-2H3;1-2H3.
What are the key properties of 2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine?
2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine has a molecular weight of 556.71 g/mol, XLogP of 7.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylbenzonitrile;ethane;2-ethyl-4-fluoro-1-methylbenzene;3-methylidene-1-(3,3,3-trifluoro-2-methylpropyl)sulfonylpyrrolidine is sourced from PubChem (CID 143480482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).