1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one

C8H9F3N2OS — CID 116585303

IUPAC1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one
SMILESNCc1nc(C(=O)CCC(F)(F)F)cs1
InChIInChI=1S/C8H9F3N2OS/c9-8(10,11)2-1-6(14)5-4-15-7(3-12)13-5/h4H,1-3,12H2
InChIKeyRMUKBPDSWXWROJ-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.13
Rot. Bonds4

About 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one

1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 116585303) has the molecular formula C8H9F3N2OS and a molecular weight of 238.23 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one
PubChem CID116585303
Molecular FormulaC8H9F3N2OS
Molecular Weight238.23 g/mol
Exact Mass238.04
IUPAC Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one
SMILESNCc1nc(C(=O)CCC(F)(F)F)cs1
InChIInChI=1S/C8H9F3N2OS/c9-8(10,11)2-1-6(14)5-4-15-7(3-12)13-5/h4H,1-3,12H2
InChIKeyRMUKBPDSWXWROJ-UHFFFAOYSA-N
XLogP2.13
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(Aminomethyl)-1,3-thiazol-4-yl]ethan-1-one
CID 67967921
1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one
CID 70665471
1-[2-(Trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one
CID 146232258
4,4,4-Trifluoro-1-(1,3-thiazol-4-yl)butan-1-one
CID 80490766
2-Amino-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanone
CID 82660244
4,4,4-Trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 105106853
5,5,5-Trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one
CID 105123358
2-Amino-4,4,4-trifluoro-1-(1,3-thiazol-4-yl)butan-1-one
CID 112485141
1-[2-(2-Aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclopentyl)ethanone
CID 114225576
1-[2-(1-Aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone
CID 114225577
5,5,5-Trifluoro-1-(1,3-thiazol-4-yl)pentan-1-one
CID 115516001
4,4,4-Trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butane-1,3-dione
CID 116202050

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one (CID 116585303) is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one is NCc1nc(C(=O)CCC(F)(F)F)cs1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is RMUKBPDSWXWROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2OS/c9-8(10,11)2-1-6(14)5-4-15-7(3-12)13-5/h4H,1-3,12H2.
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one?
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 238.23 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 116585303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).