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1042513-60-9 molecular structure
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4-tert-butyl-N-[(2-fluorophenyl)methyl]aniline

ChemBase ID: 299858
Molecular Formular: C17H20FN
Molecular Mass: 257.3458032
Monoisotopic Mass: 257.15797787
SMILES and InChIs

SMILES:
C(C)(C)(C)c1ccc(NCc2c(cccc2)F)cc1
Canonical SMILES:
Fc1ccccc1CNc1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C17H20FN/c1-17(2,3)14-8-10-15(11-9-14)19-12-13-6-4-5-7-16(13)18/h4-11,19H,12H2,1-3H3
InChIKey:
NLQQGCGTEKGMEV-UHFFFAOYSA-N

Cite this record

CBID:299858 http://www.chembase.cn/molecule-299858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-tert-butyl-N-[(2-fluorophenyl)methyl]aniline
IUPAC Traditional name
4-tert-butyl-N-[(2-fluorophenyl)methyl]aniline
Synonyms
N-(4-tert-Butylphenyl)-2-fluorobenzylamine
4-tert-Butyl-N-(2-fluorobenzyl)aniline
CAS Number
1042513-60-9
MDL Number
MFCD11923956
PubChem SID
180685389
PubChem CID
29565885

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 29565885 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8411827  LogD (pH = 7.4) 4.858036 
Log P 4.8582554  Molar Refractivity 79.7467 cm3
Polarizability 29.849878 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
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-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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