3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile

C9H13F3N2O — CID 103367106

IUPAC3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile
SMILESN#CC(CNCC1CCOC1)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(3-13)5-14-4-7-1-2-15-6-7/h7-8,14H,1-2,4-6H2
InChIKeyXUVTUAJXRIRIPU-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.31
Rot. Bonds4

About 3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile (PubChem CID 103367106) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile
PubChem CID103367106
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile
SMILESN#CC(CNCC1CCOC1)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(3-13)5-14-4-7-1-2-15-6-7/h7-8,14H,1-2,4-6H2
InChIKeyXUVTUAJXRIRIPU-UHFFFAOYSA-N
XLogP1.31
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-{[(Oxolan-3-yl)methyl]amino}propanenitrile
CID 43207692
3-[(Difluoromethoxy)methyl]pyrrolidine
CID 84716441
3-(Trifluoromethoxymethyl)pyrrolidine
CID 86812441
(3R)-3-(trifluoromethoxymethyl)pyrrolidine
CID 98041316
(3S)-3-(trifluoromethoxymethyl)pyrrolidine
CID 98041317
(R)-3-((Difluoromethoxy)methyl)pyrrolidine
CID 124594474
(S)-3-((Difluoromethoxy)methyl)pyrrolidine
CID 124594475
2,2,2-trifluoro-N-(oxolan-3-ylmethyl)ethanamine
CID 24705432
2-(Oxolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
CID 60998407
2,2-difluoro-N-(oxolan-3-ylmethyl)ethanamine
CID 61039221
N-(oxolan-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 61491273
3-(2,2-Difluoroethoxymethyl)pyrrolidine
CID 62370685

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile (CID 103367106) is 3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile is N#CC(CNCC1CCOC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile?
The InChIKey is XUVTUAJXRIRIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)8(3-13)5-14-4-7-1-2-15-6-7/h7-8,14H,1-2,4-6H2.
What are the key properties of 3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(oxolan-3-ylmethylamino)methyl]propanenitrile has a molecular weight of 222.21 g/mol, XLogP of 1.31, 4 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-[(oxolan-3-ylmethylamino)methyl]propanenitrile is sourced from PubChem (CID 103367106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).