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1185749-68-1 molecular structure
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(1-benzyl-3-fluoropiperidin-3-yl)methanamine

ChemBase ID: 64061
Molecular Formular: C13H19FN2
Molecular Mass: 222.3017632
Monoisotopic Mass: 222.15322684
SMILES and InChIs

SMILES:
N1(CC(CCC1)(F)CN)Cc1ccccc1
Canonical SMILES:
NCC1(F)CCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C13H19FN2/c14-13(10-15)7-4-8-16(11-13)9-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11,15H2
InChIKey:
RCHUWSZENOUOPP-UHFFFAOYSA-N

Cite this record

CBID:64061 http://www.chembase.cn/molecule-64061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-benzyl-3-fluoropiperidin-3-yl)methanamine
IUPAC Traditional name
(1-benzyl-3-fluoropiperidin-3-yl)methanamine
Synonyms
(1-Benzyl-3-fluoro-3-piperidyl)methanamine
CAS Number
1185749-68-1
MDL Number
MFCD15071766
PubChem SID
162029800
PubChem CID
49761226

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069386 external link Add to cart Please log in.
Data Source Data ID
PubChem 49761226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.682326  LogD (pH = 7.4) -0.014509215 
Log P 1.7079818  Molar Refractivity 64.2515 cm3
Polarizability 25.21934 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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