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871332-64-8 molecular structure
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[3-(diethylcarbamoyl)-5-fluorophenyl]boronic acid

ChemBase ID: 810438
Molecular Formular: C11H15BFNO3
Molecular Mass: 239.0511032
Monoisotopic Mass: 239.11290197
SMILES and InChIs

SMILES:
B(O)(O)c1cc(cc(c1)C(=O)N(CC)CC)F
Canonical SMILES:
CCN(C(=O)c1cc(F)cc(c1)B(O)O)CC
InChI:
InChI=1S/C11H15BFNO3/c1-3-14(4-2)11(15)8-5-9(12(16)17)7-10(13)6-8/h5-7,16-17H,3-4H2,1-2H3
InChIKey:
PWFQDNPXVAYCOK-UHFFFAOYSA-N

Cite this record

CBID:810438 http://www.chembase.cn/molecule-810438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(diethylcarbamoyl)-5-fluorophenyl]boronic acid
IUPAC Traditional name
3-(diethylcarbamoyl)-5-fluorophenylboronic acid
Synonyms
3-FLUORO-5-(DIETHYLCARBAMOYL)PHENYLBORONIC ACID
CAS Number
871332-64-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29046 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29046 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.443621  H Acceptors
H Donor LogD (pH = 5.5) 1.6079084 
LogD (pH = 7.4) 1.5709913  Log P 1.6084 
Molar Refractivity 59.1889 cm3 Polarizability 23.445747 Å3
Polar Surface Area 60.77 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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