4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile

C8H11F3N2S — CID 61320252

IUPAC4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile
SMILESN#CC1(NCC(F)(F)F)CCSCC1
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)6-13-7(5-12)1-3-14-4-2-7/h13H,1-4,6H2
InChIKeyPOAFBIFRIRPCKR-UHFFFAOYSA-N
MW224.25 g/mol
LogP1.93
Rot. Bonds2

About 4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile

4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile (PubChem CID 61320252) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile
PubChem CID61320252
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile
SMILESN#CC1(NCC(F)(F)F)CCSCC1
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)6-13-7(5-12)1-3-14-4-2-7/h13H,1-4,6H2
InChIKeyPOAFBIFRIRPCKR-UHFFFAOYSA-N
XLogP1.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile?
The IUPAC name of 4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile (CID 61320252) is 4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile.
What is the SMILES notation for 4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile?
The canonical SMILES for 4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile is N#CC1(NCC(F)(F)F)CCSCC1.
What is the InChIKey of 4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile?
The InChIKey is POAFBIFRIRPCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c9-8(10,11)6-13-7(5-12)1-3-14-4-2-7/h13H,1-4,6H2.
What are the key properties of 4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile?
4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile has a molecular weight of 224.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile is sourced from PubChem (CID 61320252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).