3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile

C12H11F3N4S — CID 103422892

IUPAC3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile
SMILESN#Cc1sc(N2CCC(C(F)(F)F)CC2)c(C#N)c1N
InChIInChI=1S/C12H11F3N4S/c13-12(14,15)7-1-3-19(4-2-7)11-8(5-16)10(18)9(6-17)20-11/h7H,1-4,18H2
InChIKeySMYOQIVJCHVEAL-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.85
Rot. Bonds1

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

3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile (PubChem CID 103422892) has the molecular formula C12H11F3N4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile.

Molecular Properties

Compound Name3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile
PubChem CID103422892
Molecular FormulaC12H11F3N4S
Molecular Weight300.31 g/mol
Exact Mass300.07
IUPAC Name3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile
SMILESN#Cc1sc(N2CCC(C(F)(F)F)CC2)c(C#N)c1N
InChIInChI=1S/C12H11F3N4S/c13-12(14,15)7-1-3-19(4-2-7)11-8(5-16)10(18)9(6-17)20-11/h7H,1-4,18H2
InChIKeySMYOQIVJCHVEAL-UHFFFAOYSA-N
XLogP2.85
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.85
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-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile?
The IUPAC name of 3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile (CID 103422892) is 3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile.
What is the SMILES notation for 3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile?
The canonical SMILES for 3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile is N#Cc1sc(N2CCC(C(F)(F)F)CC2)c(C#N)c1N.
What is the InChIKey of 3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile?
The InChIKey is SMYOQIVJCHVEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4S/c13-12(14,15)7-1-3-19(4-2-7)11-8(5-16)10(18)9(6-17)20-11/h7H,1-4,18H2.
What are the key properties of 3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile?
3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile has a molecular weight of 300.31 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-(trifluoromethyl)piperidin-1-yl]thiophene-2,4-dicarbonitrile is sourced from PubChem (CID 103422892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).