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112913-94-7 molecular structure
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N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)acetamide

ChemBase ID: 290259
Molecular Formular: C14H19FN2O2
Molecular Mass: 266.3112632
Monoisotopic Mass: 266.14305608
SMILES and InChIs

SMILES:
CC(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
Canonical SMILES:
CC(=O)NCC1OCCN(C1)Cc1ccc(cc1)F
InChI:
InChI=1S/C14H19FN2O2/c1-11(18)16-8-14-10-17(6-7-19-14)9-12-2-4-13(15)5-3-12/h2-5,14H,6-10H2,1H3,(H,16,18)
InChIKey:
IYDYAXXGLUZOJN-UHFFFAOYSA-N

Cite this record

CBID:290259 http://www.chembase.cn/molecule-290259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)acetamide
IUPAC Traditional name
N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)acetamide
Synonyms
N-((4-(4-Fluorobenzyl)morpholin-2-yl)methyl)acetamide
CAS Number
112913-94-7
MDL Number
MFCD16619692
PubChem SID
180675790
PubChem CID
10683176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228758 Please log in.
Data Source Data ID
PubChem 10683176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.248457  H Acceptors
H Donor LogD (pH = 5.5) 0.23736918 
LogD (pH = 7.4) 0.9000479  Log P 0.92047393 
Molar Refractivity 70.9554 cm3 Polarizability 27.43574 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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