3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile

C11H13F3N4S — CID 103421860

IUPAC3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile
SMILESN#Cc1sc(N2CCN(CC(F)(F)F)CC2)cc1N
InChIInChI=1S/C11H13F3N4S/c12-11(13,14)7-17-1-3-18(4-2-17)10-5-8(16)9(6-15)19-10/h5H,1-4,7,16H2
InChIKeyGIPHWGRKXBVJTH-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.89
Rot. Bonds2

About 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile

3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile (PubChem CID 103421860) has the molecular formula C11H13F3N4S and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile
PubChem CID103421860
Molecular FormulaC11H13F3N4S
Molecular Weight290.31 g/mol
Exact Mass290.08
IUPAC Name3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile
SMILESN#Cc1sc(N2CCN(CC(F)(F)F)CC2)cc1N
InChIInChI=1S/C11H13F3N4S/c12-11(13,14)7-17-1-3-18(4-2-17)10-5-8(16)9(6-15)19-10/h5H,1-4,7,16H2
InChIKeyGIPHWGRKXBVJTH-UHFFFAOYSA-N
XLogP1.89
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile (CID 103421860) is 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile is N#Cc1sc(N2CCN(CC(F)(F)F)CC2)cc1N.
What is the InChIKey of 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile?
The InChIKey is GIPHWGRKXBVJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4S/c12-11(13,14)7-17-1-3-18(4-2-17)10-5-8(16)9(6-15)19-10/h5H,1-4,7,16H2.
What are the key properties of 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile?
3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile has a molecular weight of 290.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 103421860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).