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

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CID 1483671
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CID 11357987
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CID 2777718
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CID 4980371
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CID 2794766
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CID 168270983
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CID 2741273

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).