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1253790-80-5 molecular structure
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(1R)-1-(4-chloro-3-fluorophenyl)ethan-1-amine hydrochloride

ChemBase ID: 97706
Molecular Formular: C8H10Cl2FN
Molecular Mass: 210.0761032
Monoisotopic Mass: 209.01743291
SMILES and InChIs

SMILES:
N[C@@H](c1cc(c(cc1)Cl)F)C.Cl
Canonical SMILES:
C[C@H](c1ccc(c(c1)F)Cl)N.Cl
InChI:
InChI=1S/C8H9ClFN.ClH/c1-5(11)6-2-3-7(9)8(10)4-6;/h2-5H,11H2,1H3;1H/t5-;/m1./s1
InChIKey:
SPEWNMFCSPYCCJ-NUBCRITNSA-N

Cite this record

CBID:97706 http://www.chembase.cn/molecule-97706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-(4-chloro-3-fluorophenyl)ethan-1-amine hydrochloride
IUPAC Traditional name
(1R)-1-(4-chloro-3-fluorophenyl)ethanamine hydrochloride
Synonyms
(R)-4-Chloro-3-fluoro-alpha-methylbenzylamine hydrochloride
(1R)-1-(4-Chloro-3-fluorophenyl)ethylamine hydrochloride
CAS Number
1253790-80-5
PubChem SID
162084269
PubChem CID
44828511

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 44828511 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7281271  LogD (pH = 7.4) 0.18999246 
Log P 2.2623358  Molar Refractivity 43.9714 cm3
Polarizability 17.101328 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive/Harmful/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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