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127852-21-5 molecular structure
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(1R)-1-[3-(trifluoromethyl)phenyl]ethan-1-amine

ChemBase ID: 93300
Molecular Formular: C9H10F3N
Molecular Mass: 189.1776096
Monoisotopic Mass: 189.07653399
SMILES and InChIs

SMILES:
N[C@@H](c1cccc(c1)C(F)(F)F)C
Canonical SMILES:
C[C@H](c1cccc(c1)C(F)(F)F)N
InChI:
InChI=1S/C9H10F3N/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-6H,13H2,1H3/t6-/m1/s1
InChIKey:
ODZXRBRYQGYVJY-ZCFIWIBFSA-N

Cite this record

CBID:93300 http://www.chembase.cn/molecule-93300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-[3-(trifluoromethyl)phenyl]ethan-1-amine
IUPAC Traditional name
(1R)-1-[3-(trifluoromethyl)phenyl]ethanamine
Synonyms
(1S)-1-[3-(Trifluoromethyl)phenyl]ethylamine
(1R)-1-[3-(Trifluoromethyl)phenyl]ethylamine
(1R)-1-[3-(trifluoromethyl)phenyl]ethan-1-amine
CAS Number
127852-21-5
127852-30-6
MDL Number
MFCD03093005
MFCD03093006
PubChem SID
162079985
PubChem CID
2779048

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6051257  LogD (pH = 7.4) 0.2376185 
Log P 2.3934379  Molar Refractivity 44.9239 cm3
Polarizability 16.59493 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.286 expand Show data source
Storage Warning
Irritant expand Show data source
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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