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

C9H10F3NO2S — CID 106784042

IUPACmethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
SMILESCCC(C(=O)OC)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S/c1-3-5(7(14)15-2)6-4-13-8(16-6)9(10,11)12/h4-5H,3H2,1-2H3
InChIKeyAQCWDXSGMRUBKG-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.83
Rot. Bonds3

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

methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate (PubChem CID 106784042) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
PubChem CID106784042
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Namemethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
SMILESCCC(C(=O)OC)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S/c1-3-5(7(14)15-2)6-4-13-8(16-6)9(10,11)12/h4-5H,3H2,1-2H3
InChIKeyAQCWDXSGMRUBKG-UHFFFAOYSA-N
XLogP2.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (2-propyl-1,3-thiazol-5-yl)acetate
CID 54320013
Ethyl 2,2-difluoro-2-(1,3-thiazol-5-yl)acetate
CID 140207168
Methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate
CID 169171775
1-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid
CID 169171841
Ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate
CID 172594699
Methyl [2-(trifluoromethyl)-1,3-thiazol-5-YL]acetate
CID 72214631
2-[2-(Fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84771016
2-[2-(2-Fluoropropan-2-yl)-1,3-thiazol-5-yl]acetic acid
CID 84777178
2-[2-(1,1-Difluoroethyl)-1,3-thiazol-5-yl]acetic acid
CID 84779361
2-[2-(Difluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84779362
2-[2-(2-Fluoropropan-2-yl)-1,3-thiazol-5-yl]propanoic acid
CID 84785231
2-[2-(1,1-Difluoroethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84787783

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The IUPAC name of methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate (CID 106784042) is methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate.
What is the SMILES notation for methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The canonical SMILES for methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate is CCC(C(=O)OC)c1cnc(C(F)(F)F)s1.
What is the InChIKey of methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
The InChIKey is AQCWDXSGMRUBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-3-5(7(14)15-2)6-4-13-8(16-6)9(10,11)12/h4-5H,3H2,1-2H3.
What are the key properties of methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate?
methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate has a molecular weight of 253.24 g/mol, XLogP of 2.83, 3 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]butanoate is sourced from PubChem (CID 106784042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).