[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid

C11H9BF3NO2S — CID 67450720

IUPAC[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1B(O)O
InChIInChI=1S/C11H9BF3NO2S/c1-6-9(12(17)18)19-10(16-6)7-2-4-8(5-3-7)11(13,14)15/h2-5,17-18H,1H3
InChIKeyHNMQQYJEBMSHFB-UHFFFAOYSA-N
MW287.07 g/mol
LogP1.82
Rot. Bonds2

About [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid

[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid (PubChem CID 67450720) has the molecular formula C11H9BF3NO2S and a molecular weight of 287.07 g/mol. Its IUPAC name is [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid.

Molecular Properties

Compound Name[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid
PubChem CID67450720
Molecular FormulaC11H9BF3NO2S
Molecular Weight287.07 g/mol
Exact Mass287.04
IUPAC Name[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1B(O)O
InChIInChI=1S/C11H9BF3NO2S/c1-6-9(12(17)18)19-10(16-6)7-2-4-8(5-3-7)11(13,14)15/h2-5,17-18H,1H3
InChIKeyHNMQQYJEBMSHFB-UHFFFAOYSA-N
XLogP1.82
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.07
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid?
The IUPAC name of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid (CID 67450720) is [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid.
What is the SMILES notation for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid?
The canonical SMILES for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1B(O)O.
What is the InChIKey of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid?
The InChIKey is HNMQQYJEBMSHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BF3NO2S/c1-6-9(12(17)18)19-10(16-6)7-2-4-8(5-3-7)11(13,14)15/h2-5,17-18H,1H3.
What are the key properties of [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid?
[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid has a molecular weight of 287.07 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]boronic acid is sourced from PubChem (CID 67450720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).