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

C9H11F3N2OS — CID 116585872

IUPAC1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one
SMILESCC(N)c1nc(C(=O)CCC(F)(F)F)cs1
InChIInChI=1S/C9H11F3N2OS/c1-5(13)8-14-6(4-16-8)7(15)2-3-9(10,11)12/h4-5H,2-3,13H2,1H3
InChIKeyPLKQQSKEWAWKPF-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.69
Rot. Bonds4

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

1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 116585872) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one
PubChem CID116585872
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one
SMILESCC(N)c1nc(C(=O)CCC(F)(F)F)cs1
InChIInChI=1S/C9H11F3N2OS/c1-5(13)8-14-6(4-16-8)7(15)2-3-9(10,11)12/h4-5H,2-3,13H2,1H3
InChIKeyPLKQQSKEWAWKPF-UHFFFAOYSA-N
XLogP2.69
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.69
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
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
4,4,4-Trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butane-1,3-dione
CID 116202050
4,4-Difluoro-1-(2-methyl-1,3-thiazol-4-yl)butane-1,3-dione
CID 116202054
1-[2-(Aminomethyl)-1,3-thiazol-4-yl]-5,5,5-trifluoropentan-1-one
CID 116585250

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one (CID 116585872) is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one is CC(N)c1nc(C(=O)CCC(F)(F)F)cs1.
What is the InChIKey of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is PLKQQSKEWAWKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-5(13)8-14-6(4-16-8)7(15)2-3-9(10,11)12/h4-5H,2-3,13H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one?
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 252.26 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 116585872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).