3,3,3-trifluoro-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile

C11H19F3N2O — CID 103367196

IUPAC3,3,3-trifluoro-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile
SMILESCC(C)CCOCCNCC(C#N)C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-9(2)3-5-17-6-4-16-8-10(7-15)11(12,13)14/h9-10,16H,3-6,8H2,1-2H3
InChIKeyBIUNFNYYCGVNRG-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.34
Rot. Bonds8

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

3,3,3-trifluoro-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile (PubChem CID 103367196) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile
PubChem CID103367196
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name3,3,3-trifluoro-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile
SMILESCC(C)CCOCCNCC(C#N)C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-9(2)3-5-17-6-4-16-8-10(7-15)11(12,13)14/h9-10,16H,3-6,8H2,1-2H3
InChIKeyBIUNFNYYCGVNRG-UHFFFAOYSA-N
XLogP2.34
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.34
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-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile (CID 103367196) is 3,3,3-trifluoro-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile is CC(C)CCOCCNCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile?
The InChIKey is BIUNFNYYCGVNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-9(2)3-5-17-6-4-16-8-10(7-15)11(12,13)14/h9-10,16H,3-6,8H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile has a molecular weight of 252.28 g/mol, XLogP of 2.34, 8 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-[[2-(3-methylbutoxy)ethylamino]methyl]propanenitrile is sourced from PubChem (CID 103367196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).