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64671-30-3 molecular structure
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4-(2-fluorobenzoyl)-1-methylpiperidine hydrochloride

ChemBase ID: 169195
Molecular Formular: C13H17ClFNO
Molecular Mass: 257.7315832
Monoisotopic Mass: 257.09827007
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)C1CCN(CC1)C)F.Cl
Canonical SMILES:
CN1CCC(CC1)C(=O)c1ccccc1F.Cl
InChI:
InChI=1S/C13H16FNO.ClH/c1-15-8-6-10(7-9-15)13(16)11-4-2-3-5-12(11)14;/h2-5,10H,6-9H2,1H3;1H
InChIKey:
NWVKAOJRWMSFMU-UHFFFAOYSA-N

Cite this record

CBID:169195 http://www.chembase.cn/molecule-169195.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-fluorobenzoyl)-1-methylpiperidine hydrochloride
IUPAC Traditional name
4-(2-fluorobenzoyl)-1-methylpiperidine hydrochloride
Synonyms
(2-Fluorophenyl)(1-methyl-4-piperidinyl)-methanone Hydrochloride
CAS Number
64671-30-3
PubChem SID
162263327
PubChem CID
13180318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F595450 external link Add to cart
PubChem 13180318 external link
Data Source Data ID Price
TRC
F595450 external link Add to cart Please log in.
Data Source Data ID
PubChem 13180318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.712944  H Acceptors
H Donor LogD (pH = 5.5) -0.3109564 
LogD (pH = 7.4) 1.4536533  Log P 2.160221 
Molar Refractivity 62.4035 cm3 Polarizability 23.72177 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Brown Crystalline Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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