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1196151-96-8 molecular structure
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[4,6-bis(trifluoromethyl)pyridin-2-yl]methanamine

ChemBase ID: 814420
Molecular Formular: C8H6F6N2
Molecular Mass: 244.1370592
Monoisotopic Mass: 244.04351752
SMILES and InChIs

SMILES:
C(N)c1nc(cc(c1)C(F)(F)F)C(F)(F)F
Canonical SMILES:
NCc1cc(cc(n1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C8H6F6N2/c9-7(10,11)4-1-5(3-15)16-6(2-4)8(12,13)14/h1-2H,3,15H2
InChIKey:
PHYYGRCASOAZIY-UHFFFAOYSA-N

Cite this record

CBID:814420 http://www.chembase.cn/molecule-814420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4,6-bis(trifluoromethyl)pyridin-2-yl]methanamine
IUPAC Traditional name
[4,6-bis(trifluoromethyl)pyridin-2-yl]methanamine
Synonyms
(4,6-bis(trifluoromethyl)pyridin-2-yl)methanamine
CAS Number
1196151-96-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36585 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36585 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) -0.5489117  LogD (pH = 7.4) 1.0789707 
Log P 2.104361  Molar Refractivity 43.4277 cm3
Polarizability 15.685122 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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