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

C12H17F3N2OS — CID 103506034

IUPAC1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCCCCC(F)(F)F)cc1N
InChIInChI=1S/C12H17F3N2OS/c1-2-9(18)11-8(16)7-10(19-11)17-6-4-3-5-12(13,14)15/h7,17H,2-6,16H2,1H3
InChIKeyKQJAKJZPIYKIMH-UHFFFAOYSA-N
MW294.34 g/mol
LogP4.07
Rot. Bonds7

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

1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one (PubChem CID 103506034) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one
PubChem CID103506034
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC Name1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1sc(NCCCCC(F)(F)F)cc1N
InChIInChI=1S/C12H17F3N2OS/c1-2-9(18)11-8(16)7-10(19-11)17-6-4-3-5-12(13,14)15/h7,17H,2-6,16H2,1H3
InChIKeyKQJAKJZPIYKIMH-UHFFFAOYSA-N
XLogP4.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 54.07
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-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one
CID 103505977
1-[3-amino-5-(propylamino)thiophen-2-yl]propan-1-one
CID 103423162
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-(2-methoxyethylamino)thiophen-2-yl]propan-1-one
CID 103423434
4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile
CID 103506050
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
methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate
CID 103420123
1-[3-amino-5-[2-(2-methoxyphenyl)ethylamino]thiophen-2-yl]propan-1-one
CID 106262781
1-[3-amino-5-[(2,4-difluorophenyl)methylamino]thiophen-2-yl]propan-1-one
CID 103525840
1-[3-amino-5-(2-fluoroethylamino)thiophen-2-yl]ethanone
CID 130505186

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one (CID 103506034) is 1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one is CCC(=O)c1sc(NCCCCC(F)(F)F)cc1N.
What is the InChIKey of 1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one?
The InChIKey is KQJAKJZPIYKIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-2-9(18)11-8(16)7-10(19-11)17-6-4-3-5-12(13,14)15/h7,17H,2-6,16H2,1H3.
What are the key properties of 1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one?
1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one has a molecular weight of 294.34 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 103506034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).