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84499-73-0 molecular structure
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(1R)-1-[4-(trifluoromethyl)phenyl]ethan-1-amine

ChemBase ID: 93301
Molecular Formular: C9H10F3N
Molecular Mass: 189.1776096
Monoisotopic Mass: 189.07653399
SMILES and InChIs

SMILES:
N[C@@H](c1ccc(cc1)C(F)(F)F)C
Canonical SMILES:
C[C@H](c1ccc(cc1)C(F)(F)F)N
InChI:
InChI=1S/C9H10F3N/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-6H,13H2,1H3/t6-/m1/s1
InChIKey:
GUMZDWPMXGQNBG-ZCFIWIBFSA-N

Cite this record

CBID:93301 http://www.chembase.cn/molecule-93301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-[4-(trifluoromethyl)phenyl]ethan-1-amine
IUPAC Traditional name
(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine
Synonyms
(S)-alpha-Methyl-4-(trifluoromethyl)benzylamine
(1S)-1-[4-(Trifluoromethyl)phenyl]ethylamine
(1R)-1-[4-(trifluoromethyl)phenyl]ethan-1-amine
(1R)-1-[4-(Trifluoromethyl)phenyl]ethylamine 98%
CAS Number
84499-73-0
578027-35-7
MDL Number
MFCD03093009
MFCD06761837
PubChem SID
162079986
PubChem CID
821259

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 821259 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6098014  LogD (pH = 7.4) 0.18169774 
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)
Boiling Point
76°C/20mm expand Show data source
Density
1.030 expand Show data source
Hydrophobicity(logP)
2.286 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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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