methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate

C11H14F3NO2S — CID 106784041

IUPACmethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate
SMILESCCCCC(C(=O)OC)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C11H14F3NO2S/c1-3-4-5-7(9(16)17-2)8-6-15-10(18-8)11(12,13)14/h6-7H,3-5H2,1-2H3
InChIKeySNBGJTXLDXBMAK-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.61
Rot. Bonds5

About methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate

methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate (PubChem CID 106784041) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate.

Molecular Properties

Compound Namemethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate
PubChem CID106784041
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Namemethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate
SMILESCCCCC(C(=O)OC)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C11H14F3NO2S/c1-3-4-5-7(9(16)17-2)8-6-15-10(18-8)11(12,13)14/h6-7H,3-5H2,1-2H3
InChIKeySNBGJTXLDXBMAK-UHFFFAOYSA-N
XLogP3.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate?
The IUPAC name of methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate (CID 106784041) is methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate.
What is the SMILES notation for methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate?
The canonical SMILES for methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate is CCCCC(C(=O)OC)c1cnc(C(F)(F)F)s1.
What is the InChIKey of methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate?
The InChIKey is SNBGJTXLDXBMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-3-4-5-7(9(16)17-2)8-6-15-10(18-8)11(12,13)14/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate?
methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate has a molecular weight of 281.30 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoate is sourced from PubChem (CID 106784041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).