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1020961-62-9 molecular structure
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N-[(2-fluorophenyl)methyl]-2,5-dimethylaniline

ChemBase ID: 299243
Molecular Formular: C15H16FN
Molecular Mass: 229.2926432
Monoisotopic Mass: 229.12667774
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)NCc1ccccc1F)C
Canonical SMILES:
Cc1ccc(c(c1)NCc1ccccc1F)C
InChI:
InChI=1S/C15H16FN/c1-11-7-8-12(2)15(9-11)17-10-13-5-3-4-6-14(13)16/h3-9,17H,10H2,1-2H3
InChIKey:
SMNVWDKLHAXRQU-UHFFFAOYSA-N

Cite this record

CBID:299243 http://www.chembase.cn/molecule-299243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2-fluorophenyl)methyl]-2,5-dimethylaniline
IUPAC Traditional name
N-[(2-fluorophenyl)methyl]-2,5-dimethylaniline
Synonyms
N-(2-Fluorobenzyl)-2,5-dimethylaniline
CAS Number
1020961-62-9
PubChem SID
180684774
PubChem CID
28489791

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 28489791 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.330612  LogD (pH = 7.4) 4.339922 
Log P 4.3400416  Molar Refractivity 71.1632 cm3
Polarizability 26.084425 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
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-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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