[2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone

C13H10F4N2OS — CID 107291046

IUPAC[2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCC(N)c1nc(C(=O)c2ccc(F)c(C(F)(F)F)c2)cs1
InChIInChI=1S/C13H10F4N2OS/c1-6(18)12-19-10(5-21-12)11(20)7-2-3-9(14)8(4-7)13(15,16)17/h2-6H,18H2,1H3
InChIKeyOHFYXORAEQTRRD-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.55
Rot. Bonds3

About [2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone

[2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 107291046) has the molecular formula C13H10F4N2OS and a molecular weight of 318.30 g/mol. Its IUPAC name is [2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID107291046
Molecular FormulaC13H10F4N2OS
Molecular Weight318.30 g/mol
Exact Mass318.04
IUPAC Name[2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCC(N)c1nc(C(=O)c2ccc(F)c(C(F)(F)F)c2)cs1
InChIInChI=1S/C13H10F4N2OS/c1-6(18)12-19-10(5-21-12)11(20)7-2-3-9(14)8(4-7)13(15,16)17/h2-6H,18H2,1H3
InChIKeyOHFYXORAEQTRRD-UHFFFAOYSA-N
XLogP3.55
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-aminoethyl)-1,3-thiazol-4-yl]-phenylmethanone
CID 116585747
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-fluoro-4,6-dimethylphenyl)methanone
CID 106883071
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(3-ethoxyphenyl)methanone
CID 116585880
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 107290977
[4-fluoro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 107288415
2-(1-aminoethyl)-N-(3-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 66390343
2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3705174
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2,5-dimethoxyphenyl)methanone
CID 116585796
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3-fluorophenyl)ethanone
CID 116585635
2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
(4-bromo-2-methylphenyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 107288351
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one
CID 107291094

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 107291046) is [2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is CC(N)c1nc(C(=O)c2ccc(F)c(C(F)(F)F)c2)cs1.
What is the InChIKey of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is OHFYXORAEQTRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2OS/c1-6(18)12-19-10(5-21-12)11(20)7-2-3-9(14)8(4-7)13(15,16)17/h2-6H,18H2,1H3.
What are the key properties of [2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 318.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 107291046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).