3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid

C8H9F2NO2S — CID 84787786

IUPAC3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid
SMILESCC(Cc1cnc(C(F)F)s1)C(=O)O
InChIInChI=1S/C8H9F2NO2S/c1-4(8(12)13)2-5-3-11-7(14-5)6(9)10/h3-4,6H,2H2,1H3,(H,12,13)
InChIKeyDIZURYZRQSASHZ-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.34
Rot. Bonds4

About 3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid

3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid (PubChem CID 84787786) has the molecular formula C8H9F2NO2S and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid
PubChem CID84787786
Molecular FormulaC8H9F2NO2S
Molecular Weight221.23 g/mol
Exact Mass221.03
IUPAC Name3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid
SMILESCC(Cc1cnc(C(F)F)s1)C(=O)O
InChIInChI=1S/C8H9F2NO2S/c1-4(8(12)13)2-5-3-11-7(14-5)6(9)10/h3-4,6H,2H2,1H3,(H,12,13)
InChIKeyDIZURYZRQSASHZ-UHFFFAOYSA-N
XLogP2.34
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid (CID 84787786) is 3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid is CC(Cc1cnc(C(F)F)s1)C(=O)O.
What is the InChIKey of 3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid?
The InChIKey is DIZURYZRQSASHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO2S/c1-4(8(12)13)2-5-3-11-7(14-5)6(9)10/h3-4,6H,2H2,1H3,(H,12,13).
What are the key properties of 3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid?
3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid has a molecular weight of 221.23 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-1,3-thiazol-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 84787786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).