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683242-79-7 molecular structure
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6-(trifluoromethyl)pyridine-2,3-diamine

ChemBase ID: 803025
Molecular Formular: C6H6F3N3
Molecular Mass: 177.1271496
Monoisotopic Mass: 177.05138187
SMILES and InChIs

SMILES:
n1c(c(ccc1C(F)(F)F)N)N
Canonical SMILES:
Nc1ccc(nc1N)C(F)(F)F
InChI:
InChI=1S/C6H6F3N3/c7-6(8,9)4-2-1-3(10)5(11)12-4/h1-2H,10H2,(H2,11,12)
InChIKey:
MUAUJMRIVQEHHZ-UHFFFAOYSA-N

Cite this record

CBID:803025 http://www.chembase.cn/molecule-803025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(trifluoromethyl)pyridine-2,3-diamine
IUPAC Traditional name
6-(trifluoromethyl)pyridine-2,3-diamine
Synonyms
6-TRIFLUOROMETHYL-PYRIDINE-2,3-DIAMINE
CAS Number
683242-79-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19656 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19656 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) 0.94886065  LogD (pH = 7.4) 0.95578873 
Log P 0.95587784  Molar Refractivity 39.2171 cm3
Polarizability 13.079347 Å3 Polar Surface Area 64.93 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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