[2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate

C15H14F3NO2S — CID 78793684

IUPAC[2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC(c2nc(C)cs2)C(F)(F)F)c1
InChIInChI=1S/C15H14F3NO2S/c1-8-4-9(2)6-11(5-8)14(20)21-12(15(16,17)18)13-19-10(3)7-22-13/h4-7,12H,1-3H3
InChIKeyBRNYHCYSSDPVLI-UHFFFAOYSA-N
MW329.34 g/mol
LogP4.53
Rot. Bonds3

About [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate

[2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate (PubChem CID 78793684) has the molecular formula C15H14F3NO2S and a molecular weight of 329.34 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate
PubChem CID78793684
Molecular FormulaC15H14F3NO2S
Molecular Weight329.34 g/mol
Exact Mass329.07
IUPAC Name[2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OC(c2nc(C)cs2)C(F)(F)F)c1
InChIInChI=1S/C15H14F3NO2S/c1-8-4-9(2)6-11(5-8)14(20)21-12(15(16,17)18)13-19-10(3)7-22-13/h4-7,12H,1-3H3
InChIKeyBRNYHCYSSDPVLI-UHFFFAOYSA-N
XLogP4.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate (CID 78793684) is [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OC(c2nc(C)cs2)C(F)(F)F)c1.
What is the InChIKey of [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate?
The InChIKey is BRNYHCYSSDPVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2S/c1-8-4-9(2)6-11(5-8)14(20)21-12(15(16,17)18)13-19-10(3)7-22-13/h4-7,12H,1-3H3.
What are the key properties of [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate?
[2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate has a molecular weight of 329.34 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)ethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 78793684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).