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MFCD09040717 molecular structure
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1-(3-bromophenyl)-2-fluoroethan-1-amine

ChemBase ID: 280121
Molecular Formular: C8H9BrFN
Molecular Mass: 218.0661632
Monoisotopic Mass: 216.99023951
SMILES and InChIs

SMILES:
c1(cc(Br)ccc1)C(N)CF
Canonical SMILES:
FCC(c1cccc(c1)Br)N
InChI:
InChI=1S/C8H9BrFN/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8H,5,11H2
InChIKey:
LQLVPMKRMRYDGN-UHFFFAOYSA-N

Cite this record

CBID:280121 http://www.chembase.cn/molecule-280121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromophenyl)-2-fluoroethan-1-amine
IUPAC Traditional name
1-(3-bromophenyl)-2-fluoroethanamine
Synonyms
1-(3-bromophenyl)-2-fluoroethanamine
MDL Number
MFCD09040717
PubChem SID
180665652
PubChem CID
16228763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87194 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5288501  LogD (pH = 7.4) 1.096785 
Log P 2.1285238  Molar Refractivity 46.4246 cm3
Polarizability 18.077612 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.989 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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