2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile

C8H11F3N2S — CID 107132966

IUPAC2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESN#CC(NCC(F)(F)F)C1CCSC1
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)5-13-7(3-12)6-1-2-14-4-6/h6-7,13H,1-2,4-5H2
InChIKeyINGIVGBQFPGZTB-UHFFFAOYSA-N
MW224.25 g/mol
LogP1.78
Rot. Bonds3

About 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile

2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (PubChem CID 107132966) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.

Molecular Properties

Compound Name2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
PubChem CID107132966
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESN#CC(NCC(F)(F)F)C1CCSC1
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)5-13-7(3-12)6-1-2-14-4-6/h6-7,13H,1-2,4-5H2
InChIKeyINGIVGBQFPGZTB-UHFFFAOYSA-N
XLogP1.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Piperidin-4-yl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
CID 68223044
3-(2,2,2-Trifluoroethylamino)thiolane-3-carbonitrile
CID 60998536
4-(2,2,2-Trifluoroethylamino)thiane-4-carbonitrile
CID 61320252
5-Methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carbonitrile
CID 79950718
3,3,3-Trifluoro-2-[(thiolan-2-ylmethylamino)methyl]propanenitrile
CID 103367409
3,3,3-Trifluoro-2-[[(2-methylthiolan-2-yl)methylamino]methyl]propanenitrile
CID 103367414
3,3,3-Trifluoro-2-[(thian-4-ylmethylamino)methyl]propanenitrile
CID 103367569
3,3,3-Trifluoro-2-[(thian-3-ylamino)methyl]propanenitrile
CID 103367585
3,3,3-Trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile
CID 103367627
2-[2-(Trifluoromethylsulfanyl)ethylamino]cyclopentane-1-carbonitrile
CID 106429254
1-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107132801
N-(2,2-difluoroethyl)-1-(thiolan-3-yl)ethane-1,2-diamine
CID 107132839

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The IUPAC name of 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile (CID 107132966) is 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile.
What is the SMILES notation for 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The canonical SMILES for 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is N#CC(NCC(F)(F)F)C1CCSC1.
What is the InChIKey of 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The InChIKey is INGIVGBQFPGZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c9-8(10,11)5-13-7(3-12)6-1-2-14-4-6/h6-7,13H,1-2,4-5H2.
What are the key properties of 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile has a molecular weight of 224.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile is sourced from PubChem (CID 107132966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).