3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile

C9H15F3N2O2 — CID 63900630

IUPAC3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O2/c1-16-6-5-14(4-2-3-13)7-8(15)9(10,11)12/h8,15H,2,4-7H2,1H3
InChIKeyGFQPFWNJXLBWEC-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.77
Rot. Bonds7

About 3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile

3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile (PubChem CID 63900630) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
PubChem CID63900630
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC(O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O2/c1-16-6-5-14(4-2-3-13)7-8(15)9(10,11)12/h8,15H,2,4-7H2,1H3
InChIKeyGFQPFWNJXLBWEC-UHFFFAOYSA-N
XLogP0.77
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The IUPAC name of 3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile (CID 63900630) is 3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The canonical SMILES for 3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile is COCCN(CCC#N)CC(O)C(F)(F)F.
What is the InChIKey of 3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The InChIKey is GFQPFWNJXLBWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c1-16-6-5-14(4-2-3-13)7-8(15)9(10,11)12/h8,15H,2,4-7H2,1H3.
What are the key properties of 3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile has a molecular weight of 240.22 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile is sourced from PubChem (CID 63900630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).