3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile

C9H15F3N2S — CID 103367568

IUPAC3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile
SMILESCSCCCCNCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2S/c1-15-5-3-2-4-14-7-8(6-13)9(10,11)12/h8,14H,2-5,7H2,1H3
InChIKeyJHTBNMYGZNYPQN-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.42
Rot. Bonds7

About 3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile (PubChem CID 103367568) has the molecular formula C9H15F3N2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile
PubChem CID103367568
Molecular FormulaC9H15F3N2S
Molecular Weight240.29 g/mol
Exact Mass240.09
IUPAC Name3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile
SMILESCSCCCCNCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2S/c1-15-5-3-2-4-14-7-8(6-13)9(10,11)12/h8,14H,2-5,7H2,1H3
InChIKeyJHTBNMYGZNYPQN-UHFFFAOYSA-N
XLogP2.42
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile (CID 103367568) is 3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile is CSCCCCNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile?
The InChIKey is JHTBNMYGZNYPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2S/c1-15-5-3-2-4-14-7-8(6-13)9(10,11)12/h8,14H,2-5,7H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(4-methylsulfanylbutylamino)methyl]propanenitrile has a molecular weight of 240.29 g/mol, XLogP of 2.42, 7 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-[(4-methylsulfanylbutylamino)methyl]propanenitrile is sourced from PubChem (CID 103367568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).