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13652-09-0 molecular structure
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2,2,2-trifluoro-1-phenylethan-1-amine hydrochloride

ChemBase ID: 29892
Molecular Formular: C8H9ClF3N
Molecular Mass: 211.6119696
Monoisotopic Mass: 211.03756163
SMILES and InChIs

SMILES:
NC(C(F)(F)F)c1ccccc1.Cl
Canonical SMILES:
NC(C(F)(F)F)c1ccccc1.Cl
InChI:
InChI=1S/C8H8F3N.ClH/c9-8(10,11)7(12)6-4-2-1-3-5-6;/h1-5,7H,12H2;1H
InChIKey:
LCQGOISHUDYBOS-UHFFFAOYSA-N

Cite this record

CBID:29892 http://www.chembase.cn/molecule-29892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-phenylethan-1-amine hydrochloride
IUPAC Traditional name
2,2,2-trifluoro-1-phenylethanamine hydrochloride
Synonyms
2,2,2-Trifluoro-1-phenyl-ethylamine hydrochloride
2,2,2-trifluoro-1-phenylethan-1-amine hydrochloride
CAS Number
13652-09-0
MDL Number
MFCD00971700
PubChem SID
160993199
PubChem CID
12622930

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.028292  LogD (pH = 7.4) 2.112688 
Log P 2.1138775  Molar Refractivity 39.6517 cm3
Polarizability 14.804085 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)
1.867 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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