3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile

C10H15F3N2O2 — CID 103367531

IUPAC3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile
SMILESCOC1(CNCC(C#N)C(F)(F)F)CCOC1
InChIInChI=1S/C10H15F3N2O2/c1-16-9(2-3-17-7-9)6-15-5-8(4-14)10(11,12)13/h8,15H,2-3,5-7H2,1H3
InChIKeyMCBUXLFGURBZAN-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.08
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile

3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile (PubChem CID 103367531) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile
PubChem CID103367531
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile
SMILESCOC1(CNCC(C#N)C(F)(F)F)CCOC1
InChIInChI=1S/C10H15F3N2O2/c1-16-9(2-3-17-7-9)6-15-5-8(4-14)10(11,12)13/h8,15H,2-3,5-7H2,1H3
InChIKeyMCBUXLFGURBZAN-UHFFFAOYSA-N
XLogP1.08
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile (CID 103367531) is 3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile is COC1(CNCC(C#N)C(F)(F)F)CCOC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile?
The InChIKey is MCBUXLFGURBZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2/c1-16-9(2-3-17-7-9)6-15-5-8(4-14)10(11,12)13/h8,15H,2-3,5-7H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile has a molecular weight of 252.24 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]propanenitrile is sourced from PubChem (CID 103367531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).