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766513-53-5 molecular structure
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[5-(trifluoromethyl)pyridin-3-yl]methanamine

ChemBase ID: 802223
Molecular Formular: C7H7F3N2
Molecular Mass: 176.1390896
Monoisotopic Mass: 176.05613289
SMILES and InChIs

SMILES:
C(N)c1cncc(c1)C(F)(F)F
Canonical SMILES:
NCc1cncc(c1)C(F)(F)F
InChI:
InChI=1S/C7H7F3N2/c8-7(9,10)6-1-5(2-11)3-12-4-6/h1,3-4H,2,11H2
InChIKey:
YYZHUSBRLJVFTG-UHFFFAOYSA-N

Cite this record

CBID:802223 http://www.chembase.cn/molecule-802223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(trifluoromethyl)pyridin-3-yl]methanamine
IUPAC Traditional name
[5-(trifluoromethyl)pyridin-3-yl]methanamine
Synonyms
(5-(TRIFLUOROMETHYL)PYRIDIN-3-YL)METHANAMINE
CAS Number
766513-53-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18643 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18643 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) -2.157341  LogD (pH = 7.4) -0.8765992 
Log P 0.7591903  Molar Refractivity 38.3482 cm3
Polarizability 13.9996195 Å3 Polar Surface Area 38.91 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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