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467451-81-6 molecular structure
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2-[6-(trifluoromethoxy)-1H-indol-3-yl]ethan-1-amine

ChemBase ID: 289759
Molecular Formular: C11H11F3N2O
Molecular Mass: 244.2130496
Monoisotopic Mass: 244.08234764
SMILES and InChIs

SMILES:
FC(F)(F)Oc1cc2c(cc1)c(CCN)c[nH]2
Canonical SMILES:
NCCc1c[nH]c2c1ccc(c2)OC(F)(F)F
InChI:
InChI=1S/C11H11F3N2O/c12-11(13,14)17-8-1-2-9-7(3-4-15)6-16-10(9)5-8/h1-2,5-6,16H,3-4,15H2
InChIKey:
UFWYMYNPQBBVRL-UHFFFAOYSA-N

Cite this record

CBID:289759 http://www.chembase.cn/molecule-289759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[6-(trifluoromethoxy)-1H-indol-3-yl]ethan-1-amine
IUPAC Traditional name
2-[6-(trifluoromethoxy)-1H-indol-3-yl]ethanamine
Synonyms
2-(6-(Trifluoromethoxy)-1H-indol-3-yl)ethanamine
CAS Number
467451-81-6
PubChem SID
180675290
PubChem CID
34176010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD225607 Please log in.
Data Source Data ID
PubChem 34176010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.882149  H Acceptors
H Donor LogD (pH = 5.5) -0.089264795 
LogD (pH = 7.4) 0.65801024  Log P 2.9175491 
Molar Refractivity 53.4432 cm3 Polarizability 22.373175 Å3
Polar Surface Area 51.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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