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

C12H12F3N5S — CID 103421855

IUPAC3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile
SMILESN#Cc1sc(N2CCN(CC(F)(F)F)CC2)c(C#N)c1N
InChIInChI=1S/C12H12F3N5S/c13-12(14,15)7-19-1-3-20(4-2-19)11-8(5-16)10(18)9(6-17)21-11/h1-4,7,18H2
InChIKeyGQEOUSILXRJFQS-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.76
Rot. Bonds2

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

3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile (PubChem CID 103421855) has the molecular formula C12H12F3N5S and a molecular weight of 315.32 g/mol. Its IUPAC name is 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile.

Molecular Properties

Compound Name3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile
PubChem CID103421855
Molecular FormulaC12H12F3N5S
Molecular Weight315.32 g/mol
Exact Mass315.08
IUPAC Name3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile
SMILESN#Cc1sc(N2CCN(CC(F)(F)F)CC2)c(C#N)c1N
InChIInChI=1S/C12H12F3N5S/c13-12(14,15)7-19-1-3-20(4-2-19)11-8(5-16)10(18)9(6-17)21-11/h1-4,7,18H2
InChIKeyGQEOUSILXRJFQS-UHFFFAOYSA-N
XLogP1.76
TPSA80.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Amino-5-(piperidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103419822
3-Amino-4-methylsulfanyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile
CID 103421854
3-Amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2-carbonitrile
CID 103421860
3-Amino-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2,4-dicarbonitrile
CID 103422817
3-Amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carbonitrile
CID 103422832
3-Amino-4-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422868
3-Amino-5-[3-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile
CID 103422870
3-Amino-4-cyclopropyl-5-[3-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422874
3-Amino-5-[3-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422883
3-Amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422890
3-Amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile
CID 103422892
3-Amino-4-cyclopropyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2-carbonitrile
CID 103422896

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile?
The IUPAC name of 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile (CID 103421855) is 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile.
What is the SMILES notation for 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile?
The canonical SMILES for 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile is N#Cc1sc(N2CCN(CC(F)(F)F)CC2)c(C#N)c1N.
What is the InChIKey of 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile?
The InChIKey is GQEOUSILXRJFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5S/c13-12(14,15)7-19-1-3-20(4-2-19)11-8(5-16)10(18)9(6-17)21-11/h1-4,7,18H2.
What are the key properties of 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile?
3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile has a molecular weight of 315.32 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile is sourced from PubChem (CID 103421855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).