4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid

C13H11F4NO2S — CID 70919711

IUPAC4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC2C=C(C(F)(F)F)C=CC2F)c(C(=O)O)s1
InChIInChI=1S/C13H11F4NO2S/c1-6-18-10(11(21-6)12(19)20)5-7-4-8(13(15,16)17)2-3-9(7)14/h2-4,7,9H,5H2,1H3,(H,19,20)
InChIKeyOUSYRINXBHRDSM-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.71
Rot. Bonds3

About 4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid

4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 70919711) has the molecular formula C13H11F4NO2S and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID70919711
Molecular FormulaC13H11F4NO2S
Molecular Weight321.30 g/mol
Exact Mass321.04
IUPAC Name4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC2C=C(C(F)(F)F)C=CC2F)c(C(=O)O)s1
InChIInChI=1S/C13H11F4NO2S/c1-6-18-10(11(21-6)12(19)20)5-7-4-8(13(15,16)17)2-3-9(7)14/h2-4,7,9H,5H2,1H3,(H,19,20)
InChIKeyOUSYRINXBHRDSM-UHFFFAOYSA-N
XLogP3.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid (CID 70919711) is 4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CC2C=C(C(F)(F)F)C=CC2F)c(C(=O)O)s1.
What is the InChIKey of 4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is OUSYRINXBHRDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO2S/c1-6-18-10(11(21-6)12(19)20)5-7-4-8(13(15,16)17)2-3-9(7)14/h2-4,7,9H,5H2,1H3,(H,19,20).
What are the key properties of 4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 321.30 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-fluoro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70919711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).