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885275-05-8 molecular structure
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5-fluoro-2-(piperidin-2-yl)-1H-1,3-benzodiazole

ChemBase ID: 306518
Molecular Formular: C12H14FN3
Molecular Mass: 219.2580632
Monoisotopic Mass: 219.11717568
SMILES and InChIs

SMILES:
n1c([nH]c2c1cc(cc2)F)C1NCCCC1
Canonical SMILES:
Fc1ccc2c(c1)nc([nH]2)C1CCCCN1
InChI:
InChI=1S/C12H14FN3/c13-8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h4-5,7,10,14H,1-3,6H2,(H,15,16)
InChIKey:
WHFCKKIVCAMLFF-UHFFFAOYSA-N

Cite this record

CBID:306518 http://www.chembase.cn/molecule-306518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-2-(piperidin-2-yl)-1H-1,3-benzodiazole
IUPAC Traditional name
5-fluoro-2-(piperidin-2-yl)-1H-1,3-benzodiazole
Synonyms
5-fluoro-2-piperidin-2-yl-1H-benzimidazole
5-FLUORO-2-PIPERIDIN-2-YL-1H-BENZOIMIDAZOLE
CAS Number
885275-05-8
MDL Number
MFCD06739001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.48285  Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) -0.58034366 
LogD (pH = 7.4) 1.133199  Log P 2.0960436 
Molar Refractivity 59.6472 cm3 Polarizability 24.294718 Å3
Polar Surface Area 40.71 Å2

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

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