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174561-70-7 molecular structure
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{4-[(4-fluorophenyl)methyl]morpholin-3-yl}methanamine

ChemBase ID: 160289
Molecular Formular: C12H17FN2O
Molecular Mass: 224.2745832
Monoisotopic Mass: 224.13249139
SMILES and InChIs

SMILES:
C1OCC(N(C1)Cc1ccc(cc1)F)CN
Canonical SMILES:
NCC1COCCN1Cc1ccc(cc1)F
InChI:
InChI=1S/C12H17FN2O/c13-11-3-1-10(2-4-11)8-15-5-6-16-9-12(15)7-14/h1-4,12H,5-9,14H2
InChIKey:
VVWOFFGNIYRUJK-UHFFFAOYSA-N

Cite this record

CBID:160289 http://www.chembase.cn/molecule-160289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(4-fluorophenyl)methyl]morpholin-3-yl}methanamine
IUPAC Traditional name
{4-[(4-fluorophenyl)methyl]morpholin-3-yl}methanamine
Synonyms
4-[(4-Fluorophenyl)methyl]-3-morpholinemethanamine
3-Aminomethyl-4-(4-fluorobenzyl)morpholine
(4-(4-Fluorobenzyl)morpholin-3-yl)methanamine
CAS Number
174561-70-7
PubChem SID
162254424
PubChem CID
18933378

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18933378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8894686  LogD (pH = 7.4) -0.7932433 
Log P 1.1016273  Molar Refractivity 61.5116 cm3
Polarizability 24.044127 Å3 Polar Surface Area 38.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
95+% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A616185 external link
Mosapride (A616180) impurity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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