1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one

C11H15F3N2OS — CID 103505977

IUPAC1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCCCC(F)(F)F)cc1N
InChIInChI=1S/C11H15F3N2OS/c1-2-8(17)10-7(15)6-9(18-10)16-5-3-4-11(12,13)14/h6,16H,2-5,15H2,1H3
InChIKeyRETHCBXUHATEBK-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.68
Rot. Bonds6

About 1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one

1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one (PubChem CID 103505977) has the molecular formula C11H15F3N2OS and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one
PubChem CID103505977
Molecular FormulaC11H15F3N2OS
Molecular Weight280.31 g/mol
Exact Mass280.09
IUPAC Name1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCCCC(F)(F)F)cc1N
InChIInChI=1S/C11H15F3N2OS/c1-2-8(17)10-7(15)6-9(18-10)16-5-3-4-11(12,13)14/h6,16H,2-5,15H2,1H3
InChIKeyRETHCBXUHATEBK-UHFFFAOYSA-N
XLogP3.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one
CID 103506034
3-amino-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505964
3-amino-N-propyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505955
1-[3-amino-5-(propylamino)thiophen-2-yl]propan-1-one
CID 103423162
1-[3-amino-5-(2-methoxyethylamino)thiophen-2-yl]propan-1-one
CID 103423434
1-[3-amino-5-(cyclopropylmethylamino)thiophen-2-yl]propan-1-one
CID 103424660
1-[3-amino-5-(2-pyrazol-1-ylethylamino)thiophen-2-yl]propan-1-one
CID 103507976
1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one
CID 103505948
methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate
CID 103420123
4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile
CID 103506050
1-[3-amino-5-(2-fluoroethylamino)thiophen-2-yl]ethanone
CID 130505186
1-[3-amino-5-[3-(dimethylamino)propylamino]thiophen-2-yl]ethanone
CID 103426166

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one (CID 103505977) is 1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one is CCC(=O)c1sc(NCCCC(F)(F)F)cc1N.
What is the InChIKey of 1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one?
The InChIKey is RETHCBXUHATEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2OS/c1-2-8(17)10-7(15)6-9(18-10)16-5-3-4-11(12,13)14/h6,16H,2-5,15H2,1H3.
What are the key properties of 1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one?
1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one has a molecular weight of 280.31 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 103505977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).