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771573-10-5 molecular structure
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5-(bromomethyl)-2-fluoro-N-methylaniline

ChemBase ID: 814588
Molecular Formular: C8H9BrFN
Molecular Mass: 218.0661632
Monoisotopic Mass: 216.99023951
SMILES and InChIs

SMILES:
N(c1c(ccc(c1)CBr)F)C
Canonical SMILES:
CNc1cc(CBr)ccc1F
InChI:
InChI=1S/C8H9BrFN/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,11H,5H2,1H3
InChIKey:
CYZXOQYKYPKOGN-UHFFFAOYSA-N

Cite this record

CBID:814588 http://www.chembase.cn/molecule-814588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(bromomethyl)-2-fluoro-N-methylaniline
IUPAC Traditional name
5-(bromomethyl)-2-fluoro-N-methylaniline
Synonyms
5-(bromomethyl)-2-fluoro-N-methylaniline
CAS Number
771573-10-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36782 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36782 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.208965  H Acceptors
H Donor LogD (pH = 5.5) 2.35995 
LogD (pH = 7.4) 2.3614442  Log P 2.3614633 
Molar Refractivity 49.3186 cm3 Polarizability 17.621029 Å3
Polar Surface Area 12.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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