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85952-73-4 molecular structure
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N-[(4-fluorophenyl)methyl]cyclopentanamine

ChemBase ID: 13414
Molecular Formular: C12H16FN
Molecular Mass: 193.2605432
Monoisotopic Mass: 193.12667774
SMILES and InChIs

SMILES:
c1c(ccc(c1)CNC1CCCC1)F
Canonical SMILES:
Fc1ccc(cc1)CNC1CCCC1
InChI:
InChI=1S/C12H16FN/c13-11-7-5-10(6-8-11)9-14-12-3-1-2-4-12/h5-8,12,14H,1-4,9H2
InChIKey:
AZUJIJXHVNXASI-UHFFFAOYSA-N

Cite this record

CBID:13414 http://www.chembase.cn/molecule-13414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-fluorophenyl)methyl]cyclopentanamine
IUPAC Traditional name
N-[(4-fluorophenyl)methyl]cyclopentanamine
Synonyms
N-(4-Fluorobenzyl)cyclopentylamine
Cyclopentyl-(4-fluoro-benzyl)-amine
CAS Number
85952-73-4
MDL Number
MFCD03724763
PubChem SID
160976721
PubChem CID
834084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 834084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.17977293  LogD (pH = 7.4) 0.6501695 
Log P 3.0289984  Molar Refractivity 55.9356 cm3
Polarizability 21.820019 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3259 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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