1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone

C13H17F3N2OS — CID 103422831

IUPAC1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone
SMILESCC(=O)c1sc(N(C)CCC(F)(F)F)c(C2CC2)c1N
InChIInChI=1S/C13H17F3N2OS/c1-7(19)11-10(17)9(8-3-4-8)12(20-11)18(2)6-5-13(14,15)16/h8H,3-6,17H2,1-2H3
InChIKeyYKLZJLYAASVLGW-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.80
Rot. Bonds5

About 1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone

1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone (PubChem CID 103422831) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone
PubChem CID103422831
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone
SMILESCC(=O)c1sc(N(C)CCC(F)(F)F)c(C2CC2)c1N
InChIInChI=1S/C13H17F3N2OS/c1-7(19)11-10(17)9(8-3-4-8)12(20-11)18(2)6-5-13(14,15)16/h8H,3-6,17H2,1-2H3
InChIKeyYKLZJLYAASVLGW-UHFFFAOYSA-N
XLogP3.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Amino-5-(cyclopropanecarbonyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile
CID 103422796
4-Amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile
CID 103422797
3-Amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide
CID 103422803
1-[3-Amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone
CID 103422805
1-[3-Amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]propan-1-one
CID 103422807
[3-Amino-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone
CID 103422811
1-[3-Amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]propan-1-one
CID 103422812
3-Amino-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2,4-dicarboxamide
CID 103422819
4-Amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carboxamide
CID 103422820
1-[3-Amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one
CID 103422824
5-Acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile
CID 103422839
5-Acetyl-4-amino-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxamide
CID 103422841

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone (CID 103422831) is 1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone is CC(=O)c1sc(N(C)CCC(F)(F)F)c(C2CC2)c1N.
What is the InChIKey of 1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone?
The InChIKey is YKLZJLYAASVLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-7(19)11-10(17)9(8-3-4-8)12(20-11)18(2)6-5-13(14,15)16/h8H,3-6,17H2,1-2H3.
What are the key properties of 1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone?
1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone has a molecular weight of 306.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone is sourced from PubChem (CID 103422831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).