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1060801-36-6 molecular structure
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1-(2-aminopyridin-4-yl)-2,2,2-trifluoroethan-1-one

ChemBase ID: 814928
Molecular Formular: C7H5F3N2O
Molecular Mass: 190.1226096
Monoisotopic Mass: 190.03539745
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)c1cc(ncc1)N
Canonical SMILES:
Nc1nccc(c1)C(=O)C(F)(F)F
InChI:
InChI=1S/C7H5F3N2O/c8-7(9,10)6(13)4-1-2-12-5(11)3-4/h1-3H,(H2,11,12)
InChIKey:
IWTVLAQSVHHMKI-UHFFFAOYSA-N

Cite this record

CBID:814928 http://www.chembase.cn/molecule-814928.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-aminopyridin-4-yl)-2,2,2-trifluoroethan-1-one
IUPAC Traditional name
1-(2-aminopyridin-4-yl)-2,2,2-trifluoroethanone
Synonyms
1-(2-aminopyridin-4-yl)-2,2,2-trifluoroethanone
CAS Number
1060801-36-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37167 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37167 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) 1.204298  LogD (pH = 7.4) 1.2109951 
Log P 1.2110811  Molar Refractivity 40.328 cm3
Polarizability 13.887205 Å3 Polar Surface Area 55.98 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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