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MFCD03791146 molecular structure
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3-methyl-4-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-amine

ChemBase ID: 39832
Molecular Formular: C11H9F3N2O
Molecular Mass: 242.1971696
Monoisotopic Mass: 242.06669758
SMILES and InChIs

SMILES:
c1(cccc(c1)c1c(onc1C)N)C(F)(F)F
Canonical SMILES:
Cc1noc(c1c1cccc(c1)C(F)(F)F)N
InChI:
InChI=1S/C11H9F3N2O/c1-6-9(10(15)17-16-6)7-3-2-4-8(5-7)11(12,13)14/h2-5H,15H2,1H3
InChIKey:
RCAOVLVIOVBPIB-UHFFFAOYSA-N

Cite this record

CBID:39832 http://www.chembase.cn/molecule-39832.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-4-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-amine
IUPAC Traditional name
3-methyl-4-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-amine
Synonyms
3-Methyl-4-[3-(trifluoromethyl)phenyl]-5-isoxazolamine
MDL Number
MFCD03791146
PubChem SID
161003139
PubChem CID
2782959

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782959 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.008648  H Acceptors
H Donor LogD (pH = 5.5) 2.2540722 
LogD (pH = 7.4) 2.2545936  Log P 2.2546003 
Molar Refractivity 57.1551 cm3 Polarizability 21.243631 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120 - 123 °C expand Show data source
120-123°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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