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137225-11-7 molecular structure
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2-[(4-fluorophenyl)amino]pyridine-4-carbonitrile

ChemBase ID: 238655
Molecular Formular: C12H8FN3
Molecular Mass: 213.2104232
Monoisotopic Mass: 213.07022549
SMILES and InChIs

SMILES:
N#Cc1cc(ncc1)Nc1ccc(F)cc1
Canonical SMILES:
N#Cc1ccnc(c1)Nc1ccc(cc1)F
InChI:
InChI=1S/C12H8FN3/c13-10-1-3-11(4-2-10)16-12-7-9(8-14)5-6-15-12/h1-7H,(H,15,16)
InChIKey:
BYPSOTBKPIKIBD-UHFFFAOYSA-N

Cite this record

CBID:238655 http://www.chembase.cn/molecule-238655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-fluorophenyl)amino]pyridine-4-carbonitrile
IUPAC Traditional name
2-[(4-fluorophenyl)amino]pyridine-4-carbonitrile
Synonyms
2-[(4-fluorophenyl)amino]pyridine-4-carbonitrile
2-((4-Fluorophenyl)aMino)isonicotinonitrile
CAS Number
137225-11-7
MDL Number
MFCD09943557
PubChem SID
164294565
PubChem CID
24704263

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24704263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.493032  H Acceptors
H Donor LogD (pH = 5.5) 2.7887366 
LogD (pH = 7.4) 2.7887547  Log P 2.7887547 
Molar Refractivity 58.6388 cm3 Polarizability 21.652618 Å3
Polar Surface Area 48.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.012 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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