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1196155-53-9 molecular structure
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2-[2-(trifluoromethyl)pyrimidin-5-yl]ethan-1-amine hydrochloride

ChemBase ID: 815533
Molecular Formular: C7H9ClF3N3
Molecular Mass: 227.6146696
Monoisotopic Mass: 227.04370964
SMILES and InChIs

SMILES:
Cl.C(Cc1cnc(nc1)C(F)(F)F)N
Canonical SMILES:
NCCc1cnc(nc1)C(F)(F)F.Cl
InChI:
InChI=1S/C7H8F3N3.ClH/c8-7(9,10)6-12-3-5(1-2-11)4-13-6;/h3-4H,1-2,11H2;1H
InChIKey:
ACUZWMQMNLHOOI-UHFFFAOYSA-N

Cite this record

CBID:815533 http://www.chembase.cn/molecule-815533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(trifluoromethyl)pyrimidin-5-yl]ethan-1-amine hydrochloride
IUPAC Traditional name
2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine hydrochloride
Synonyms
2-(2-(trifluoromethyl)pyrimidin-5-yl)ethanamine hydrochloride
CAS Number
1196155-53-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37861 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37861 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) -2.1346521  LogD (pH = 7.4) -1.1416523 
Log P 1.0258555  Molar Refractivity 41.5853 cm3
Polarizability 14.9596615 Å3 Polar Surface Area 51.8 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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