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1076198-13-4 molecular structure
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1-(4-fluorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

ChemBase ID: 169125
Molecular Formular: C13H18FNO2
Molecular Mass: 239.2859232
Monoisotopic Mass: 239.13215704
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)C(NC(CO)(C)C)C)F
Canonical SMILES:
OCC(NC(C(=O)c1ccc(cc1)F)C)(C)C
InChI:
InChI=1S/C13H18FNO2/c1-9(15-13(2,3)8-16)12(17)10-4-6-11(14)7-5-10/h4-7,9,15-16H,8H2,1-3H3
InChIKey:
LXAJJRTTWLABBD-UHFFFAOYSA-N

Cite this record

CBID:169125 http://www.chembase.cn/molecule-169125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
IUPAC Traditional name
1-(4-fluorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
Synonyms
1-(4-Fluorophenyl)-2-[(2-hydroxy-1,1-dimethylethyl)amino]-1-propanone
4-Fluorohydroxy Bupropion
CAS Number
1076198-13-4
PubChem SID
162263257
PubChem CID
46781615

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F591700 external link Add to cart
PubChem 46781615 external link
Data Source Data ID Price
TRC
F591700 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781615 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.793903  H Acceptors
H Donor LogD (pH = 5.5) -0.38345993 
LogD (pH = 7.4) 1.299001  Log P 1.7578597 
Molar Refractivity 64.6547 cm3 Polarizability 25.080729 Å3
Polar Surface Area 49.33 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 - F591700 external link
Hydroxy Bupropion analog.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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