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868755-68-4 molecular structure
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[5-(trifluoromethyl)furan-2-yl]methanamine

ChemBase ID: 100597
Molecular Formular: C6H6F3NO
Molecular Mass: 165.1131496
Monoisotopic Mass: 165.04014848
SMILES and InChIs

SMILES:
o1c(ccc1CN)C(F)(F)F
Canonical SMILES:
NCc1ccc(o1)C(F)(F)F
InChI:
InChI=1S/C6H6F3NO/c7-6(8,9)5-2-1-4(3-10)11-5/h1-2H,3,10H2
InChIKey:
MMOMFJIMQXUJMQ-UHFFFAOYSA-N

Cite this record

CBID:100597 http://www.chembase.cn/molecule-100597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(trifluoromethyl)furan-2-yl]methanamine
IUPAC Traditional name
[5-(trifluoromethyl)furan-2-yl]methanamine
Synonyms
[5-(Trifluoromethyl)fur-2-yl]methylamine
5-(Trifluoromethyl)furfurylamine
2-(Aminomethyl)-5-(trifluoromethyl)furan 97%
[5-(trifluoromethyl)-2-furyl]methylamine
CAS Number
868755-68-4
MDL Number
MFCD03086222
PubChem SID
162086627
PubChem CID
18525918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4356368  LogD (pH = 7.4) 0.25830504 
Log P 0.9571105  Molar Refractivity 32.7735 cm3
Polarizability 11.94473 Å3 Polar Surface Area 39.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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