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

C12H7F4NO2S — CID 115422693

IUPAC2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(-c2cc(C(F)(F)F)ccc2F)nc1C(=O)O
InChIInChI=1S/C12H7F4NO2S/c1-5-9(11(18)19)17-10(20-5)7-4-6(12(14,15)16)2-3-8(7)13/h2-4H,1H3,(H,18,19)
InChIKeySSKXVOUSBQJIDN-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.97
Rot. Bonds2

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

2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 115422693) has the molecular formula C12H7F4NO2S and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID115422693
Molecular FormulaC12H7F4NO2S
Molecular Weight305.25 g/mol
Exact Mass305.01
IUPAC Name2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(-c2cc(C(F)(F)F)ccc2F)nc1C(=O)O
InChIInChI=1S/C12H7F4NO2S/c1-5-9(11(18)19)17-10(20-5)7-4-6(12(14,15)16)2-3-8(7)13/h2-4H,1H3,(H,18,19)
InChIKeySSKXVOUSBQJIDN-UHFFFAOYSA-N
XLogP3.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 104838471
ethane;2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4-[(Z)-prop-1-enyl]-1,3-thiazole
CID 142810821
2-(5-fluoro-2-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422773
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 103596049
ethyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422462
5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 15623088
methyl 2-(2-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 115422946
[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methanol
CID 21300955
ethyl 2-(2-fluoro-4-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526312
2,5-bis(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 46313729
2-(4-hydroxy-3,5-dimethylphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 136927712
5-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid
CID 83810706

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 115422693) is 2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(-c2cc(C(F)(F)F)ccc2F)nc1C(=O)O.
What is the InChIKey of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is SSKXVOUSBQJIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NO2S/c1-5-9(11(18)19)17-10(20-5)7-4-6(12(14,15)16)2-3-8(7)13/h2-4H,1H3,(H,18,19).
What are the key properties of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 305.25 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115422693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).