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503173-14-6 molecular structure
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2,2,2-trifluoro-1-(pyridin-2-yl)ethan-1-amine dihydrochloride

ChemBase ID: 36184
Molecular Formular: C7H9Cl2F3N2
Molecular Mass: 249.0609696
Monoisotopic Mass: 248.00948832
SMILES and InChIs

SMILES:
C(C(c1ncccc1)N)(F)(F)F.Cl.Cl
Canonical SMILES:
NC(C(F)(F)F)c1ccccn1.Cl.Cl
InChI:
InChI=1S/C7H7F3N2.2ClH/c8-7(9,10)6(11)5-3-1-2-4-12-5;;/h1-4,6H,11H2;2*1H
InChIKey:
FRNNRJQVLJOGHV-UHFFFAOYSA-N

Cite this record

CBID:36184 http://www.chembase.cn/molecule-36184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(pyridin-2-yl)ethan-1-amine dihydrochloride
IUPAC Traditional name
2,2,2-trifluoro-1-(pyridin-2-yl)ethanamine dihydrochloride
Synonyms
(2,2,2-Trifluoro-1-pyridin-2-ylethyl)amine dihydrochloride
CAS Number
503173-14-6
MDL Number
MFCD16872039
PubChem SID
160999491
PubChem CID
56829425

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038967 external link Add to cart Please log in.
Data Source Data ID
PubChem 56829425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 1.1072259  LogD (pH = 7.4) 1.1295737 
Log P 1.1298662  Molar Refractivity 37.0477 cm3
Polarizability 14.013559 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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