2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole

C10H6BrF3N2S — CID 102752825

IUPAC2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
SMILESCc1cc(C(F)(F)F)ccc1-c1nnc(Br)s1
InChIInChI=1S/C10H6BrF3N2S/c1-5-4-6(10(12,13)14)2-3-7(5)8-15-16-9(11)17-8/h2-4H,1H3
InChIKeyBDALFFQDFLCDGQ-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.29
Rot. Bonds1

About 2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole

2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole (PubChem CID 102752825) has the molecular formula C10H6BrF3N2S and a molecular weight of 323.14 g/mol. Its IUPAC name is 2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
PubChem CID102752825
Molecular FormulaC10H6BrF3N2S
Molecular Weight323.14 g/mol
Exact Mass321.94
IUPAC Name2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole
SMILESCc1cc(C(F)(F)F)ccc1-c1nnc(Br)s1
InChIInChI=1S/C10H6BrF3N2S/c1-5-4-6(10(12,13)14)2-3-7(5)8-15-16-9(11)17-8/h2-4H,1H3
InChIKeyBDALFFQDFLCDGQ-UHFFFAOYSA-N
XLogP4.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidine
CID 102752878
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 70317978
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
2-(2-methylphenyl)-5-(trifluoromethyl)aniline
CID 114043492
[5-[2-methyl-4-(trifluoromethyl)phenyl]thiophen-2-yl]methanamine
CID 102755456
5-[2-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 102755489
2,4-difluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]benzene
CID 169072337
5-[2-methyl-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyridine
CID 144704292
3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
CID 102755549
2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol
CID 174961722
2-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 79530408

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole (CID 102752825) is 2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole is Cc1cc(C(F)(F)F)ccc1-c1nnc(Br)s1.
What is the InChIKey of 2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
The InChIKey is BDALFFQDFLCDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3N2S/c1-5-4-6(10(12,13)14)2-3-7(5)8-15-16-9(11)17-8/h2-4H,1H3.
What are the key properties of 2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole?
2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole has a molecular weight of 323.14 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 102752825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).