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937665-70-8 molecular structure
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[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine

ChemBase ID: 308663
Molecular Formular: C9H8FN3O
Molecular Mass: 193.1777232
Monoisotopic Mass: 193.06514011
SMILES and InChIs

SMILES:
n1c(noc1CN)c1ccc(cc1)F
Canonical SMILES:
NCc1onc(n1)c1ccc(cc1)F
InChI:
InChI=1S/C9H8FN3O/c10-7-3-1-6(2-4-7)9-12-8(5-11)14-13-9/h1-4H,5,11H2
InChIKey:
PIQUZURVXAWOPF-UHFFFAOYSA-N

Cite this record

CBID:308663 http://www.chembase.cn/molecule-308663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
IUPAC Traditional name
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
Synonyms
1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CAS Number
937665-70-8
MDL Number
MFCD09034252

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.016935661  LogD (pH = 7.4) 1.4142358 
Log P 1.5944568  Molar Refractivity 60.102 cm3
Polarizability 18.771763 Å3 Polar Surface Area 64.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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