3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile

C9H15F3N2S — CID 103367578

IUPAC3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile
SMILESCCC(CSC)NCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2S/c1-3-8(6-15-2)14-5-7(4-13)9(10,11)12/h7-8,14H,3,5-6H2,1-2H3
InChIKeyWIIXRZMUAXYYQI-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.42
Rot. Bonds6

About 3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile (PubChem CID 103367578) has the molecular formula C9H15F3N2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile
PubChem CID103367578
Molecular FormulaC9H15F3N2S
Molecular Weight240.29 g/mol
Exact Mass240.09
IUPAC Name3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile
SMILESCCC(CSC)NCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2S/c1-3-8(6-15-2)14-5-7(4-13)9(10,11)12/h7-8,14H,3,5-6H2,1-2H3
InChIKeyWIIXRZMUAXYYQI-UHFFFAOYSA-N
XLogP2.42
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile (CID 103367578) is 3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile is CCC(CSC)NCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile?
The InChIKey is WIIXRZMUAXYYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2S/c1-3-8(6-15-2)14-5-7(4-13)9(10,11)12/h7-8,14H,3,5-6H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile has a molecular weight of 240.29 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(1-methylsulfanylbutan-2-ylamino)methyl]propanenitrile is sourced from PubChem (CID 103367578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).