3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile

C8H11F3N2S — CID 103367627

IUPAC3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile
SMILESN#CC(CNC1CCSC1)C(F)(F)F
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)6(3-12)4-13-7-1-2-14-5-7/h6-7,13H,1-2,4-5H2
InChIKeyRJFDVDNKJSHVLW-UHFFFAOYSA-N
MW224.25 g/mol
LogP1.78
Rot. Bonds3

About 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile (PubChem CID 103367627) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile
PubChem CID103367627
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile
SMILESN#CC(CNC1CCSC1)C(F)(F)F
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)6(3-12)4-13-7-1-2-14-5-7/h6-7,13H,1-2,4-5H2
InChIKeyRJFDVDNKJSHVLW-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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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile (CID 103367627) is 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile is N#CC(CNC1CCSC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile?
The InChIKey is RJFDVDNKJSHVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c9-8(10,11)6(3-12)4-13-7-1-2-14-5-7/h6-7,13H,1-2,4-5H2.
What are the key properties of 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile 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 3,3,3-trifluoro-2-[(thiolan-3-ylamino)methyl]propanenitrile is sourced from PubChem (CID 103367627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).