2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C12H7F4NO2S — CID 82064502

IUPAC2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Cc2ccccc2F)nc1C(F)(F)F
InChIInChI=1S/C12H7F4NO2S/c13-7-4-2-1-3-6(7)5-8-17-10(12(14,15)16)9(20-8)11(18)19/h1-4H,5H2,(H,18,19)
InChIKeyAODWBJBQEWOELO-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.59
Rot. Bonds3

About 2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82064502) has the molecular formula C12H7F4NO2S and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82064502
Molecular FormulaC12H7F4NO2S
Molecular Weight305.25 g/mol
Exact Mass305.01
IUPAC Name2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Cc2ccccc2F)nc1C(F)(F)F
InChIInChI=1S/C12H7F4NO2S/c13-7-4-2-1-3-6(7)5-8-17-10(12(14,15)16)9(20-8)11(18)19/h1-4H,5H2,(H,18,19)
InChIKeyAODWBJBQEWOELO-UHFFFAOYSA-N
XLogP3.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 82064502) is 2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(Cc2ccccc2F)nc1C(F)(F)F.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is AODWBJBQEWOELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NO2S/c13-7-4-2-1-3-6(7)5-8-17-10(12(14,15)16)9(20-8)11(18)19/h1-4H,5H2,(H,18,19).
What are the key properties of 2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 305.25 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82064502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).