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163006-96-0 molecular structure
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{2-fluoro-4-[(1s,4r*)-4-pentylcyclohexyl]phenyl}boronic acid

ChemBase ID: 797473
Molecular Formular: C17H26BFO2
Molecular Mass: 292.1965432
Monoisotopic Mass: 292.20098869
SMILES and InChIs

SMILES:
B(O)(O)c1c(cc(cc1)[C@@H]1CC[C@H](CC1)CCCCC)F
Canonical SMILES:
CCCCC[C@@H]1CC[C@H](CC1)c1ccc(c(c1)F)B(O)O
InChI:
InChI=1S/C17H26BFO2/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-16(18(20)21)17(19)12-15/h10-14,20-21H,2-9H2,1H3/t13-,14-
InChIKey:
BETRAPJTYYQPQA-HDJSIYSDSA-N

Cite this record

CBID:797473 http://www.chembase.cn/molecule-797473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-fluoro-4-[(1s,4r*)-4-pentylcyclohexyl]phenyl}boronic acid
IUPAC Traditional name
2-fluoro-4-[(1s,4r*)-4-pentylcyclohexyl]phenylboronic acid
Synonyms
2-Fluoro-4-(trans-4-pentylcyclohexyl)phenylboronic acid
CAS Number
163006-96-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O7615 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O7615 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.276255  H Acceptors
H Donor LogD (pH = 5.5) 5.5731773 
LogD (pH = 7.4) 5.5199485  Log P 5.5739 
Molar Refractivity 79.9641 cm3 Polarizability 32.63314 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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