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1356110-96-7 molecular structure
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{5-[2-(trifluoromethyl)phenyl]pyridin-3-yl}methanamine

ChemBase ID: 796426
Molecular Formular: C13H11F3N2
Molecular Mass: 252.2350496
Monoisotopic Mass: 252.08743302
SMILES and InChIs

SMILES:
C(N)c1cncc(c1)c1c(cccc1)C(F)(F)F
Canonical SMILES:
NCc1cncc(c1)c1ccccc1C(F)(F)F
InChI:
InChI=1S/C13H11F3N2/c14-13(15,16)12-4-2-1-3-11(12)10-5-9(6-17)7-18-8-10/h1-5,7-8H,6,17H2
InChIKey:
GDCCHQMVNPGMSC-UHFFFAOYSA-N

Cite this record

CBID:796426 http://www.chembase.cn/molecule-796426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{5-[2-(trifluoromethyl)phenyl]pyridin-3-yl}methanamine
IUPAC Traditional name
{5-[2-(trifluoromethyl)phenyl]pyridin-3-yl}methanamine
Synonyms
(5-(2-(TrifluoroMethyl)phenyl)pyridin-3-yl)MethanaMine
CAS Number
1356110-96-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2785 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.52506894  LogD (pH = 7.4) 0.7094569 
Log P 2.4064157  Molar Refractivity 63.4844 cm3
Polarizability 24.668997 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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