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845930-79-2 molecular structure
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(1R)-1-(4-bromo-2-fluorophenyl)ethan-1-amine

ChemBase ID: 287071
Molecular Formular: C8H9BrFN
Molecular Mass: 218.0661632
Monoisotopic Mass: 216.99023951
SMILES and InChIs

SMILES:
C[C@@H](N)c1ccc(Br)cc1F
Canonical SMILES:
Brc1ccc(c(c1)F)[C@H](N)C
InChI:
InChI=1S/C8H9BrFN/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3/t5-/m1/s1
InChIKey:
BRPFKIPSXUHGSH-RXMQYKEDSA-N

Cite this record

CBID:287071 http://www.chembase.cn/molecule-287071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-(4-bromo-2-fluorophenyl)ethan-1-amine
IUPAC Traditional name
(1R)-1-(4-bromo-2-fluorophenyl)ethanamine
Synonyms
(R)-1-(4-Bromo-2-fluorophenyl)ethanamine
CAS Number
845930-79-2
PubChem SID
180672602
PubChem CID
16102888

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD115498 Please log in.
Data Source Data ID
PubChem 16102888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.52218175  LogD (pH = 7.4) 0.641106 
Log P 2.427044  Molar Refractivity 46.7894 cm3
Polarizability 18.05164 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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