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105512-79-6 molecular structure
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4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

ChemBase ID: 98454
Molecular Formular: C10H7F3N2S
Molecular Mass: 244.2361896
Monoisotopic Mass: 244.02820389
SMILES and InChIs

SMILES:
n1c(scc1c1ccc(cc1)C(F)(F)F)N
Canonical SMILES:
FC(c1ccc(cc1)c1csc(n1)N)(F)F
InChI:
InChI=1S/C10H7F3N2S/c11-10(12,13)7-3-1-6(2-4-7)8-5-16-9(14)15-8/h1-5H,(H2,14,15)
InChIKey:
HYAHAIVZFRFEBU-UHFFFAOYSA-N

Cite this record

CBID:98454 http://www.chembase.cn/molecule-98454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
IUPAC Traditional name
4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
Synonyms
4-(4-TRIFLUOROMETHYLPHENYL)THIAZOL-2-YLAMINE
2-Amino-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole 97%
CAS Number
105512-79-6
MDL Number
MFCD03094298
PubChem SID
162084880
PubChem CID
2737741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.703165  H Acceptors
H Donor LogD (pH = 5.5) 3.3828044 
LogD (pH = 7.4) 3.3980882  Log P 3.3982868 
Molar Refractivity 56.178 cm3 Polarizability 21.2605 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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