4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile

C11H12F3N3OS — CID 103509469

IUPAC4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile
SMILESCCC(=O)c1sc(N(C)CC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C11H12F3N3OS/c1-3-7(18)9-8(16)6(4-15)10(19-9)17(2)5-11(12,13)14/h3,5,16H2,1-2H3
InChIKeyCKSXMYATUPOETP-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.79
Rot. Bonds4

About 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile

4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile (PubChem CID 103509469) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile
PubChem CID103509469
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC Name4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile
SMILESCCC(=O)c1sc(N(C)CC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C11H12F3N3OS/c1-3-7(18)9-8(16)6(4-15)10(19-9)17(2)5-11(12,13)14/h3,5,16H2,1-2H3
InChIKeyCKSXMYATUPOETP-UHFFFAOYSA-N
XLogP2.79
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile?
The IUPAC name of 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile (CID 103509469) is 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile?
The canonical SMILES for 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile is CCC(=O)c1sc(N(C)CC(F)(F)F)c(C#N)c1N.
What is the InChIKey of 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile?
The InChIKey is CKSXMYATUPOETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c1-3-7(18)9-8(16)6(4-15)10(19-9)17(2)5-11(12,13)14/h3,5,16H2,1-2H3.
What are the key properties of 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile?
4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile has a molecular weight of 291.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carbonitrile is sourced from PubChem (CID 103509469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).