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127733-47-5 molecular structure
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(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-amine

ChemBase ID: 99923
Molecular Formular: C10H9F6N
Molecular Mass: 257.1755792
Monoisotopic Mass: 257.06391861
SMILES and InChIs

SMILES:
FC(c1cc(cc(c1)[C@@H](C)N)C(F)(F)F)(F)F
Canonical SMILES:
C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N
InChI:
InChI=1S/C10H9F6N/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5H,17H2,1H3/t5-/m1/s1
InChIKey:
PFVWEAYXWZFSSK-RXMQYKEDSA-N

Cite this record

CBID:99923 http://www.chembase.cn/molecule-99923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-amine
IUPAC Traditional name
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine
Synonyms
(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethylamine
CAS Number
127733-47-5
MDL Number
MFCD03093012
PubChem SID
162086169
PubChem CID
1512511

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC8013 external link Add to cart Please log in.
Data Source Data ID
PubChem 1512511 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.28297505  LogD (pH = 7.4) 1.2188541 
Log P 3.2712862  Molar Refractivity 50.8976 cm3
Polarizability 18.147049 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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