[3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate

C13H10F3NO2S — CID 75417118

IUPAC[3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate
SMILESO=C(CCc1nccs1)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)9-2-1-3-10(8-9)19-12(18)5-4-11-17-6-7-20-11/h1-3,6-8H,4-5H2
InChIKeyHBWJGDRRBQMFSQ-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.70
Rot. Bonds4

About [3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate

[3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate (PubChem CID 75417118) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate
PubChem CID75417118
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name[3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate
SMILESO=C(CCc1nccs1)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO2S/c14-13(15,16)9-2-1-3-10(8-9)19-12(18)5-4-11-17-6-7-20-11/h1-3,6-8H,4-5H2
InChIKeyHBWJGDRRBQMFSQ-UHFFFAOYSA-N
XLogP3.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate (CID 75417118) is [3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate is O=C(CCc1nccs1)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate?
The InChIKey is HBWJGDRRBQMFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c14-13(15,16)9-2-1-3-10(8-9)19-12(18)5-4-11-17-6-7-20-11/h1-3,6-8H,4-5H2.
What are the key properties of [3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate?
[3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate has a molecular weight of 301.29 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 3-(1,3-thiazol-2-yl)propanoate is sourced from PubChem (CID 75417118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).