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439134-78-8 molecular structure
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5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

ChemBase ID: 101722
Molecular Formular: C12H9BrF3NS
Molecular Mass: 336.1707696
Monoisotopic Mass: 334.95911695
SMILES and InChIs

SMILES:
n1c(sc(c1C)CBr)c1ccc(C(F)(F)F)cc1
Canonical SMILES:
BrCc1sc(nc1C)c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C12H9BrF3NS/c1-7-10(6-13)18-11(17-7)8-2-4-9(5-3-8)12(14,15)16/h2-5H,6H2,1H3
InChIKey:
IBJHFQRRDNHDBG-UHFFFAOYSA-N

Cite this record

CBID:101722 http://www.chembase.cn/molecule-101722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
IUPAC Traditional name
5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
Synonyms
5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CAS Number
439134-78-8
MDL Number
MFCD04115403
PubChem SID
162088376
PubChem CID
2794629

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2794629 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5710087  LogD (pH = 7.4) 4.571202 
Log P 4.571204  Molar Refractivity 79.5677 cm3
Polarizability 25.980335 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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