1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione

C8H6F3NO2S — CID 175025489

IUPAC1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione
SMILESNc1ccc(C(=O)C(F)C(=O)C(F)F)s1
InChIInChI=1S/C8H6F3NO2S/c9-5(7(14)8(10)11)6(13)3-1-2-4(12)15-3/h1-2,5,8H,12H2
InChIKeyXSTNGEAXIMJSCO-UHFFFAOYSA-N
MW237.20 g/mol
LogP1.69
Rot. Bonds4

About 1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione

1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione (PubChem CID 175025489) has the molecular formula C8H6F3NO2S and a molecular weight of 237.20 g/mol. Its IUPAC name is 1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione
PubChem CID175025489
Molecular FormulaC8H6F3NO2S
Molecular Weight237.20 g/mol
Exact Mass237.01
IUPAC Name1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione
SMILESNc1ccc(C(=O)C(F)C(=O)C(F)F)s1
InChIInChI=1S/C8H6F3NO2S/c9-5(7(14)8(10)11)6(13)3-1-2-4(12)15-3/h1-2,5,8H,12H2
InChIKeyXSTNGEAXIMJSCO-UHFFFAOYSA-N
XLogP1.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(Trifluoroacetyl)thiophene-2-carboxamide
CID 67315313
1-(5-Aminothiophen-2-yl)ethanone
CID 520549
1-(5-Aminothiophen-2-yl)-2,2,2-trifluoroethanone
CID 10559748
1-(5-Azidothiophen-2-yl)-2,2,2-trifluoroethanone
CID 10704190
1-(5-Aminothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione
CID 151379602
(5-Aminothiophen-2-yl)-(4-fluorophenyl)methanone
CID 82161779
Ncsruunuuzfoon-uhfffaoysa-
CID 21585771
1-(5-Aminothiophen-2-yl)ethanone;hydrochloride
CID 21183812
3-(5-Aminothiophen-2-yl)-3-oxopropanenitrile
CID 23063980
S-[2-(5-aminothiophen-2-yl)-2-oxoethyl] ethanethioate
CID 88273103
1-(5-Aminothiophen-2-yl)hexan-1-one
CID 122515892
1-(5-Isocyanothiophen-2-yl)propan-1-one
CID 176768204

Frequently Asked Questions

What is the IUPAC name of 1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione (CID 175025489) is 1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione is Nc1ccc(C(=O)C(F)C(=O)C(F)F)s1.
What is the InChIKey of 1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione?
The InChIKey is XSTNGEAXIMJSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2S/c9-5(7(14)8(10)11)6(13)3-1-2-4(12)15-3/h1-2,5,8H,12H2.
What are the key properties of 1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione?
1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione has a molecular weight of 237.20 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-aminothiophen-2-yl)-2,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 175025489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).