3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile

C10H9F3N4S — CID 103505959

IUPAC3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile
SMILESN#Cc1sc(NCCCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C10H9F3N4S/c11-10(12,13)2-1-3-17-9-6(4-14)8(16)7(5-15)18-9/h17H,1-3,16H2
InChIKeyJKKFSCGQBZIORG-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.83
Rot. Bonds4

About 3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile

3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile (PubChem CID 103505959) has the molecular formula C10H9F3N4S and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile.

Molecular Properties

Compound Name3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile
PubChem CID103505959
Molecular FormulaC10H9F3N4S
Molecular Weight274.27 g/mol
Exact Mass274.05
IUPAC Name3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile
SMILESN#Cc1sc(NCCCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C10H9F3N4S/c11-10(12,13)2-1-3-17-9-6(4-14)8(16)7(5-15)18-9/h17H,1-3,16H2
InChIKeyJKKFSCGQBZIORG-UHFFFAOYSA-N
XLogP2.83
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Amino-5-(piperidin-1-yl)thiophene-2,4-dicarbonitrile
CID 103419822
3-Amino-5-[(2,5-difluorophenyl)methylamino]thiophene-2,4-dicarbonitrile
CID 103417617
3-Amino-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]thiophene-2,4-dicarbonitrile
CID 103421855
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-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
3-Amino-5-[2-(4-fluorophenyl)ethylamino]thiophene-2,4-dicarbonitrile
CID 103424993

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile?
The IUPAC name of 3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile (CID 103505959) is 3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile.
What is the SMILES notation for 3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile?
The canonical SMILES for 3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile is N#Cc1sc(NCCCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of 3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile?
The InChIKey is JKKFSCGQBZIORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4S/c11-10(12,13)2-1-3-17-9-6(4-14)8(16)7(5-15)18-9/h17H,1-3,16H2.
What are the key properties of 3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile?
3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile has a molecular weight of 274.27 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4,4,4-trifluorobutylamino)thiophene-2,4-dicarbonitrile is sourced from PubChem (CID 103505959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).