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143879-78-1 molecular structure
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3-amino-2,6-difluorobenzonitrile

ChemBase ID: 179989
Molecular Formular: C7H4F2N2
Molecular Mass: 154.1168664
Monoisotopic Mass: 154.03425458
SMILES and InChIs

SMILES:
Nc1c(c(c(cc1)F)C#N)F
Canonical SMILES:
N#Cc1c(F)ccc(c1F)N
InChI:
InChI=1S/C7H4F2N2/c8-5-1-2-6(11)7(9)4(5)3-10/h1-2H,11H2
InChIKey:
RXLFDOQOCRNACG-UHFFFAOYSA-N

Cite this record

CBID:179989 http://www.chembase.cn/molecule-179989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2,6-difluorobenzonitrile
IUPAC Traditional name
3-amino-2,6-difluorobenzonitrile
Synonyms
2,4-Difluoro-3-cyanoaniline
CAS Number
143879-78-1
PubChem SID
164235899
PubChem CID
8027153

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
CHB79551 external link Add to cart Please log in.
Data Source Data ID
PubChem 8027153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.135063  H Acceptors
H Donor LogD (pH = 5.5) 1.2858125 
LogD (pH = 7.4) 1.2858199  Log P 1.2858199 
Molar Refractivity 36.9128 cm3 Polarizability 12.791417 Å3
Polar Surface Area 49.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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