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500221-71-6 molecular structure
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N-[(3-fluorophenyl)methyl]cyclohexanamine

ChemBase ID: 299301
Molecular Formular: C13H18FN
Molecular Mass: 207.2871232
Monoisotopic Mass: 207.1423278
SMILES and InChIs

SMILES:
c1cc(cc(c1)F)CNC1CCCCC1
Canonical SMILES:
Fc1cccc(c1)CNC1CCCCC1
InChI:
InChI=1S/C13H18FN/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h4-6,9,13,15H,1-3,7-8,10H2
InChIKey:
VZYLCWFYZXAELP-UHFFFAOYSA-N

Cite this record

CBID:299301 http://www.chembase.cn/molecule-299301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3-fluorophenyl)methyl]cyclohexanamine
IUPAC Traditional name
N-[(3-fluorophenyl)methyl]cyclohexanamine
Synonyms
N-(3-Fluorobenzyl)cyclohexylamine
N-Cyclohexyl-3-fluorobenzylamine
CAS Number
500221-71-6
MDL Number
MFCD11138551
PubChem SID
180684832
PubChem CID
18626445

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 18626445 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2645788  LogD (pH = 7.4) 1.0922003 
Log P 3.473567  Molar Refractivity 60.5366 cm3
Polarizability 23.6633 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3259 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
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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