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106266-04-0 molecular structure
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4-(2,5-difluorobenzoyl)piperidine hydrochloride

ChemBase ID: 167399
Molecular Formular: C12H14ClF2NO
Molecular Mass: 261.6954664
Monoisotopic Mass: 261.07319819
SMILES and InChIs

SMILES:
C1NCCC(C1)C(=O)c1c(ccc(c1)F)F.Cl
Canonical SMILES:
O=C(c1cc(F)ccc1F)C1CCNCC1.Cl
InChI:
InChI=1S/C12H13F2NO.ClH/c13-9-1-2-11(14)10(7-9)12(16)8-3-5-15-6-4-8;/h1-2,7-8,15H,3-6H2;1H
InChIKey:
UQUNDUKIDIEVIW-UHFFFAOYSA-N

Cite this record

CBID:167399 http://www.chembase.cn/molecule-167399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,5-difluorobenzoyl)piperidine hydrochloride
IUPAC Traditional name
4-(2,5-difluorobenzoyl)piperidine hydrochloride
Synonyms
4-[(2,5-difluorophenyl)carbonyl]piperidine hydrochloride
(2,4-Difluorophenyl)-4-piperidinyl-methanone Hydrochloride
4-(2,4-Difluorobenzoyl)piperidine Hydrochloride
CAS Number
106266-04-0
MDL Number
MFCD11812209
PubChem SID
162261532
PubChem CID
42943778

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42943778 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.53245  H Acceptors
H Donor LogD (pH = 5.5) -1.3021827 
LogD (pH = 7.4) -0.64740145  Log P 1.9198751 
Molar Refractivity 57.3252 cm3 Polarizability 21.609001 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White to Pale Beige Solid expand Show data source
Melting Point
203-206°C (dec.) expand Show data source
208 - 210°C expand Show data source
Hydrophobicity(logP)
1.131 expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D445705 external link
Risperidone intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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