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137225-10-6 molecular structure
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2-[(3-fluorophenyl)amino]pyridine-4-carbonitrile

ChemBase ID: 796614
Molecular Formular: C12H8FN3
Molecular Mass: 213.2104232
Monoisotopic Mass: 213.07022549
SMILES and InChIs

SMILES:
c1(cc(ncc1)Nc1cc(ccc1)F)C#N
Canonical SMILES:
N#Cc1ccnc(c1)Nc1cccc(c1)F
InChI:
InChI=1S/C12H8FN3/c13-10-2-1-3-11(7-10)16-12-6-9(8-14)4-5-15-12/h1-7H,(H,15,16)
InChIKey:
XDUVGEVCPOBLSD-UHFFFAOYSA-N

Cite this record

CBID:796614 http://www.chembase.cn/molecule-796614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3-fluorophenyl)amino]pyridine-4-carbonitrile
IUPAC Traditional name
2-[(3-fluorophenyl)amino]pyridine-4-carbonitrile
Synonyms
2-((3-Fluorophenyl)aMino)isonicotinonitrile
CAS Number
137225-10-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3610 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3610 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.696004  H Acceptors
H Donor LogD (pH = 5.5) 2.788737 
LogD (pH = 7.4) 2.7887547  Log P 2.7887547 
Molar Refractivity 58.6388 cm3 Polarizability 21.652773 Å3
Polar Surface Area 48.71 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

INTERNET

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