3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile

C8H13F3N2S — CID 103367297

IUPAC3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile
SMILESCSCCCNCC(C#N)C(F)(F)F
InChIInChI=1S/C8H13F3N2S/c1-14-4-2-3-13-6-7(5-12)8(9,10)11/h7,13H,2-4,6H2,1H3
InChIKeyKBLGNHBCWVOEMX-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.03
Rot. Bonds6

About 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile (PubChem CID 103367297) has the molecular formula C8H13F3N2S and a molecular weight of 226.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile
PubChem CID103367297
Molecular FormulaC8H13F3N2S
Molecular Weight226.27 g/mol
Exact Mass226.08
IUPAC Name3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile
SMILESCSCCCNCC(C#N)C(F)(F)F
InChIInChI=1S/C8H13F3N2S/c1-14-4-2-3-13-6-7(5-12)8(9,10)11/h7,13H,2-4,6H2,1H3
InChIKeyKBLGNHBCWVOEMX-UHFFFAOYSA-N
XLogP2.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile (CID 103367297) is 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile is CSCCCNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile?
The InChIKey is KBLGNHBCWVOEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2S/c1-14-4-2-3-13-6-7(5-12)8(9,10)11/h7,13H,2-4,6H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(3-methylsulfanylpropylamino)methyl]propanenitrile has a molecular weight of 226.27 g/mol, XLogP of 2.03, 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-[(3-methylsulfanylpropylamino)methyl]propanenitrile is sourced from PubChem (CID 103367297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).