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1065073-98-4 molecular structure
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3-bromo-N-ethyl-4-fluorobenzamide

ChemBase ID: 796357
Molecular Formular: C9H9BrFNO
Molecular Mass: 246.0762632
Monoisotopic Mass: 244.98515413
SMILES and InChIs

SMILES:
c1(cc(c(cc1)F)Br)C(=O)NCC
Canonical SMILES:
CCNC(=O)c1ccc(c(c1)Br)F
InChI:
InChI=1S/C9H9BrFNO/c1-2-12-9(13)6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3,(H,12,13)
InChIKey:
CDEMMEBEXFRGFM-UHFFFAOYSA-N

Cite this record

CBID:796357 http://www.chembase.cn/molecule-796357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-N-ethyl-4-fluorobenzamide
IUPAC Traditional name
3-bromo-N-ethyl-4-fluorobenzamide
Synonyms
3-BroMo-N-ethyl-4-fluorobenzaMide
CAS Number
1065073-98-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2462 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2462 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.457559  H Acceptors
H Donor LogD (pH = 5.5) 2.3158245 
LogD (pH = 7.4) 2.3158247  Log P 2.3158247 
Molar Refractivity 52.6209 cm3 Polarizability 19.506714 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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