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107867-51-6 molecular structure
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5-(trifluoromethyl)pyridine-2,3-diamine

ChemBase ID: 98153
Molecular Formular: C6H6F3N3
Molecular Mass: 177.1271496
Monoisotopic Mass: 177.05138187
SMILES and InChIs

SMILES:
n1c(c(cc(c1)C(F)(F)F)N)N
Canonical SMILES:
Nc1ncc(cc1N)C(F)(F)F
InChI:
InChI=1S/C6H6F3N3/c7-6(8,9)3-1-4(10)5(11)12-2-3/h1-2H,10H2,(H2,11,12)
InChIKey:
RNSZENVDZWTPPG-UHFFFAOYSA-N

Cite this record

CBID:98153 http://www.chembase.cn/molecule-98153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethyl)pyridine-2,3-diamine
IUPAC Traditional name
5-(trifluoromethyl)pyridine-2,3-diamine
Synonyms
2,3-Diamino-5-(trifluoromethyl)pyridine
5-(Trifluoromethyl)pyridine-2,3-diamine
CAS Number
107867-51-6
PubChem SID
162084612
PubChem CID
10214425

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10214425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.067806244  LogD (pH = 7.4) 0.54995286 
Log P 0.5700275  Molar Refractivity 39.5891 cm3
Polarizability 13.076601 Å3 Polar Surface Area 64.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
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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