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3109-12-4 molecular structure
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1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one

ChemBase ID: 165529
Molecular Formular: C21H24FNO2
Molecular Mass: 341.4191632
Monoisotopic Mass: 341.17910723
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)CCCN1CCC(CC1)(c1ccccc1)O)F
Canonical SMILES:
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccccc1
InChI:
InChI=1S/C21H24FNO2/c22-19-10-8-17(9-11-19)20(24)7-4-14-23-15-12-21(25,13-16-23)18-5-2-1-3-6-18/h1-3,5-6,8-11,25H,4,7,12-16H2
InChIKey:
FEFFZKPQSVTBAY-UHFFFAOYSA-N

Cite this record

CBID:165529 http://www.chembase.cn/molecule-165529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
IUPAC Traditional name
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
Synonyms
1-(4-Fluorophenyl)-4-(4-hydroxy-4-phenyl-1-piperidinyl)-1-butanone
4'-Fluoro-4-(4-hydroxy-4-phenylpiperidino)butyrophenone
R 1838
Haloperidol impurity B
Dechloro Haloperidol
CAS Number
3109-12-4
PubChem SID
162259662
PubChem CID
18367

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D226500 external link Add to cart
PubChem 18367 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 18367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.997432  H Acceptors
H Donor LogD (pH = 5.5) 0.4714478 
LogD (pH = 7.4) 2.244621  Log P 3.057069 
Molar Refractivity 97.7871 cm3 Polarizability 37.608135 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D226500 external link
Haloperidol impurity B.

REFERENCES

REFERENCES

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  • • Janssen, P.A.J., et al.: J. Med. Pharm. Chem., 1, 281 (1959)
  • • Moerlein, S.M., et al.: J. Med. Chem., 28, 1319 (1959)
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PATENTS

PATENTS

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INTERNET

INTERNET

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