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1209962-86-6 molecular structure
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[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine

ChemBase ID: 308785
Molecular Formular: C9H7F2N3O
Molecular Mass: 211.1681864
Monoisotopic Mass: 211.0557183
SMILES and InChIs

SMILES:
c1(nc(no1)CN)c1c(F)cccc1F
Canonical SMILES:
NCc1noc(n1)c1c(F)cccc1F
InChI:
InChI=1S/C9H7F2N3O/c10-5-2-1-3-6(11)8(5)9-13-7(4-12)14-15-9/h1-3H,4,12H2
InChIKey:
DTUIHQZCUJWJDJ-UHFFFAOYSA-N

Cite this record

CBID:308785 http://www.chembase.cn/molecule-308785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
IUPAC Traditional name
[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
Synonyms
1-[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CAS Number
1209962-86-6
MDL Number
MFCD12198483

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.19583459  LogD (pH = 7.4) 1.4118638 
Log P 1.7414274  Molar Refractivity 60.1926 cm3
Polarizability 18.56612 Å3 Polar Surface Area 64.94 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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