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137218-26-9 molecular structure
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2-[2-(trifluoromethoxy)phenyl]ethan-1-amine

ChemBase ID: 179978
Molecular Formular: C9H10F3NO
Molecular Mass: 205.1770096
Monoisotopic Mass: 205.07144861
SMILES and InChIs

SMILES:
NCCc1c(cccc1)OC(F)(F)F
Canonical SMILES:
NCCc1ccccc1OC(F)(F)F
InChI:
InChI=1S/C9H10F3NO/c10-9(11,12)14-8-4-2-1-3-7(8)5-6-13/h1-4H,5-6,13H2
InChIKey:
NKTMGDGRBSAMTC-UHFFFAOYSA-N

Cite this record

CBID:179978 http://www.chembase.cn/molecule-179978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(trifluoromethoxy)phenyl]ethan-1-amine
IUPAC Traditional name
2-[2-(trifluoromethoxy)phenyl]ethanamine
Synonyms
2-(Trifluoromethoxy)phenethylamine
CAS Number
137218-26-9
PubChem SID
164235888
PubChem CID
2760728

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
CHB61500 external link Add to cart Please log in.
Data Source Data ID
PubChem 2760728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.1848986  LogD (pH = 7.4) 0.60133934 
Log P 2.818787  Molar Refractivity 42.3567 cm3
Polarizability 17.30631 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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