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1217761-31-3 molecular structure
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3-[(1R)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropanamine oxide

ChemBase ID: 164806
Molecular Formular: C20H21FN2O2
Molecular Mass: 340.3913432
Monoisotopic Mass: 340.15870614
SMILES and InChIs

SMILES:
c1c(ccc2c1CO[C@@]2(c1ccc(cc1)F)CCC[N+](C)(C)[O-])C#N
Canonical SMILES:
N#Cc1ccc2c(c1)CO[C@]2(CCC[N+](C)(C)[O-])c1ccc(cc1)F
InChI:
InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1
InChIKey:
DIOGFDCEWUUSBQ-HXUWFJFHSA-N

Cite this record

CBID:164806 http://www.chembase.cn/molecule-164806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1R)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropanamine oxide
IUPAC Traditional name
3-[(1R)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamine oxide
Synonyms
(R)-1-[3-(Dimethyloxidoamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile
(R)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile N1-Oxide
(R)-Citalopram N-Oxide
CAS Number
1217761-31-3
PubChem SID
162258940
PubChem CID
29976317

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C505035 external link Add to cart
PubChem 29976317 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 29976317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6365094  LogD (pH = 7.4) 2.6398842 
Log P 2.639929  Molar Refractivity 96.0651 cm3
Polarizability 35.90351 Å3 Polar Surface Area 59.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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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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