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

C9H15F3N2O — CID 103367183

IUPAC3,3,3-trifluoro-2-[(4-methoxybutylamino)methyl]propanenitrile
SMILESCOCCCCNCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-15-5-3-2-4-14-7-8(6-13)9(10,11)12/h8,14H,2-5,7H2,1H3
InChIKeyRDLPKMPQXAYSGH-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.70
Rot. Bonds7

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

3,3,3-trifluoro-2-[(4-methoxybutylamino)methyl]propanenitrile (PubChem CID 103367183) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methoxybutylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methoxybutylamino)methyl]propanenitrile
PubChem CID103367183
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name3,3,3-trifluoro-2-[(4-methoxybutylamino)methyl]propanenitrile
SMILESCOCCCCNCC(C#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-15-5-3-2-4-14-7-8(6-13)9(10,11)12/h8,14H,2-5,7H2,1H3
InChIKeyRDLPKMPQXAYSGH-UHFFFAOYSA-N
XLogP1.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.70
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-[(4-methoxybutylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methoxybutylamino)methyl]propanenitrile (CID 103367183) is 3,3,3-trifluoro-2-[(4-methoxybutylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methoxybutylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methoxybutylamino)methyl]propanenitrile is COCCCCNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methoxybutylamino)methyl]propanenitrile?
The InChIKey is RDLPKMPQXAYSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/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-methoxybutylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(4-methoxybutylamino)methyl]propanenitrile has a molecular weight of 224.23 g/mol, XLogP of 1.70, 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-methoxybutylamino)methyl]propanenitrile is sourced from PubChem (CID 103367183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).