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58408-95-0 molecular structure
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2-{[4-(trifluoromethyl)phenyl]amino}pyridine-4-carbonitrile

ChemBase ID: 796474
Molecular Formular: C13H8F3N3
Molecular Mass: 263.2179296
Monoisotopic Mass: 263.06703193
SMILES and InChIs

SMILES:
c1(cc(ncc1)Nc1ccc(cc1)C(F)(F)F)C#N
Canonical SMILES:
N#Cc1ccnc(c1)Nc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C13H8F3N3/c14-13(15,16)10-1-3-11(4-2-10)19-12-7-9(8-17)5-6-18-12/h1-7H,(H,18,19)
InChIKey:
CTSKLPUKLCREHB-UHFFFAOYSA-N

Cite this record

CBID:796474 http://www.chembase.cn/molecule-796474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[4-(trifluoromethyl)phenyl]amino}pyridine-4-carbonitrile
IUPAC Traditional name
2-{[4-(trifluoromethyl)phenyl]amino}pyridine-4-carbonitrile
Synonyms
2-((4-(TrifluoroMethyl)phenyl)aMino)isonicotinonitrile
CAS Number
58408-95-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2970 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2970 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.291388  H Acceptors
H Donor LogD (pH = 5.5) 3.5238833 
LogD (pH = 7.4) 3.5239012  Log P 3.5239015 
Molar Refractivity 64.3961 cm3 Polarizability 23.081799 Å3
Polar Surface Area 48.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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