2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile

C9H13F3N2O — CID 62385624

IUPAC2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESN#CC(NCC(F)(F)F)C1CCOCC1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)6-14-8(5-13)7-1-3-15-4-2-7/h7-8,14H,1-4,6H2
InChIKeyNXLLKKUPWAJOPU-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.46
Rot. Bonds3

About 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile

2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (PubChem CID 62385624) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.

Molecular Properties

Compound Name2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
PubChem CID62385624
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESN#CC(NCC(F)(F)F)C1CCOCC1
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)6-14-8(5-13)7-1-3-15-4-2-7/h7-8,14H,1-4,6H2
InChIKeyNXLLKKUPWAJOPU-UHFFFAOYSA-N
XLogP1.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-N-(oxan-4-ylmethyl)ethanamine
CID 61269934
N-ethyl-2,2,2-trifluoro-1-(oxan-4-yl)ethanamine
CID 66204343
(1S)-N-ethyl-2,2,2-trifluoro-1-(oxan-4-yl)ethanamine
CID 146615373
N-[(1R)-2,2,2-trifluoro-1-(oxan-4-yl)ethyl]propan-2-amine
CID 146615375
N-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]propan-2-amine
CID 146615508
N-[(1S)-2,2,2-trifluoro-1-(oxan-4-yl)ethyl]propan-2-amine
CID 146626775
4-(2,2,2-Trifluoroethylamino)oxane-4-carbonitrile
CID 60997697
2-(Oxolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
CID 60998407
2-Methyl-2-(propan-2-ylamino)-5-(2,2,2-trifluoroethoxy)pentanenitrile
CID 61906098
2,2-difluoro-N-(oxan-4-ylmethyl)ethanamine
CID 63727714
2-(Oxan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
CID 63742010
3-(2,2,2-Trifluoroethylamino)oxane-3-carbonitrile
CID 64174549

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The IUPAC name of 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (CID 62385624) is 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.
What is the SMILES notation for 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The canonical SMILES for 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is N#CC(NCC(F)(F)F)C1CCOCC1.
What is the InChIKey of 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The InChIKey is NXLLKKUPWAJOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)6-14-8(5-13)7-1-3-15-4-2-7/h7-8,14H,1-4,6H2.
What are the key properties of 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile has a molecular weight of 222.21 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is sourced from PubChem (CID 62385624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).