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459-20-1 molecular structure
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[(4-fluorophenyl)methyl](methyl)amine hydrochloride

ChemBase ID: 257906
Molecular Formular: C8H11ClFN
Molecular Mass: 175.6310432
Monoisotopic Mass: 175.05640526
SMILES and InChIs

SMILES:
c1(F)ccc(cc1)CNC.Cl
Canonical SMILES:
CNCc1ccc(cc1)F.Cl
InChI:
InChI=1S/C8H10FN.ClH/c1-10-6-7-2-4-8(9)5-3-7;/h2-5,10H,6H2,1H3;1H
InChIKey:
COVGVSDDHGBOBV-UHFFFAOYSA-N

Cite this record

CBID:257906 http://www.chembase.cn/molecule-257906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-fluorophenyl)methyl](methyl)amine hydrochloride
IUPAC Traditional name
[(4-fluorophenyl)methyl](methyl)amine hydrochloride
Synonyms
N-(4-fluorobenzyl)-N-methylamine hydrochloride
CAS Number
459-20-1
MDL Number
MFCD07106763
PubChem SID
164313816
PubChem CID
12689752

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-40212 external link Add to cart Please log in.
Data Source Data ID
PubChem 12689752 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4949661  LogD (pH = 7.4) -0.3810648 
Log P 1.6742966  Molar Refractivity 39.5224 cm3
Polarizability 15.180922 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.653 expand Show data source
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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