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1060804-10-5 molecular structure
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5-(trifluoroacetyl)pyridine-3-carbonitrile

ChemBase ID: 815019
Molecular Formular: C8H3F3N2O
Molecular Mass: 200.1174296
Monoisotopic Mass: 200.01974739
SMILES and InChIs

SMILES:
c1c(cncc1C(=O)C(F)(F)F)C#N
Canonical SMILES:
N#Cc1cncc(c1)C(=O)C(F)(F)F
InChI:
InChI=1S/C8H3F3N2O/c9-8(10,11)7(14)6-1-5(2-12)3-13-4-6/h1,3-4H
InChIKey:
BPKNUFJPIIYQNS-UHFFFAOYSA-N

Cite this record

CBID:815019 http://www.chembase.cn/molecule-815019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoroacetyl)pyridine-3-carbonitrile
IUPAC Traditional name
5-(trifluoroacetyl)pyridine-3-carbonitrile
Synonyms
5-(2,2,2-trifluoroacetyl)nicotinonitrile
CAS Number
1060804-10-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37268 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37268 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3016452  LogD (pH = 7.4) 1.3016458 
Log P 1.3016458  Molar Refractivity 41.0357 cm3
Polarizability 14.578852 Å3 Polar Surface Area 53.75 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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