2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C11H4BrF4NO2S — CID 114905340

IUPAC2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(Br)cc2F)nc1C(F)(F)F
InChIInChI=1S/C11H4BrF4NO2S/c12-4-1-2-5(6(13)3-4)9-17-8(11(14,15)16)7(20-9)10(18)19/h1-3H,(H,18,19)
InChIKeyMMNBRYNHMMFEDO-UHFFFAOYSA-N
MW370.12 g/mol
LogP4.43
Rot. Bonds2

About 2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114905340) has the molecular formula C11H4BrF4NO2S and a molecular weight of 370.12 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114905340
Molecular FormulaC11H4BrF4NO2S
Molecular Weight370.12 g/mol
Exact Mass368.91
IUPAC Name2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(Br)cc2F)nc1C(F)(F)F
InChIInChI=1S/C11H4BrF4NO2S/c12-4-1-2-5(6(13)3-4)9-17-8(11(14,15)16)7(20-9)10(18)19/h1-3H,(H,18,19)
InChIKeyMMNBRYNHMMFEDO-UHFFFAOYSA-N
XLogP4.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.12
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 114905337
2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 106789844
2-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82276870
2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114360575
CID 163255982
CID 163255982
2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62308714
2-thiophen-2-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82276873
2-(5-chloro-1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 107124594
2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82308450
4-tert-butyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 114359500
4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 114359390
2-bromo-5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazole
CID 59525067

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 114905340) is 2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(-c2ccc(Br)cc2F)nc1C(F)(F)F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is MMNBRYNHMMFEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BrF4NO2S/c12-4-1-2-5(6(13)3-4)9-17-8(11(14,15)16)7(20-9)10(18)19/h1-3H,(H,18,19).
What are the key properties of 2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 370.12 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114905340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).