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1016718-58-3 molecular structure
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[(5-bromo-2-fluorophenyl)methyl](ethyl)amine

ChemBase ID: 292140
Molecular Formular: C9H11BrFN
Molecular Mass: 232.0927432
Monoisotopic Mass: 231.00588958
SMILES and InChIs

SMILES:
CCNCc1cc(Br)ccc1F
Canonical SMILES:
CCNCc1cc(Br)ccc1F
InChI:
InChI=1S/C9H11BrFN/c1-2-12-6-7-5-8(10)3-4-9(7)11/h3-5,12H,2,6H2,1H3
InChIKey:
UBUGKRWECJFDHP-UHFFFAOYSA-N

Cite this record

CBID:292140 http://www.chembase.cn/molecule-292140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(5-bromo-2-fluorophenyl)methyl](ethyl)amine
IUPAC Traditional name
[(5-bromo-2-fluorophenyl)methyl](ethyl)amine
Synonyms
N-(5-Bromo-2-fluorobenzyl)ethanamine
CAS Number
1016718-58-3
MDL Number
MFCD09809668
PubChem SID
180677671
PubChem CID
18070880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239794 Please log in.
Data Source Data ID
PubChem 18070880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.1842734  LogD (pH = 7.4) 1.3581798 
Log P 2.7998571  Molar Refractivity 51.8938 cm3
Polarizability 19.860641 Å3 Polar Surface Area 12.03 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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