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1036621-04-1 molecular structure
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5-chloro-N-[(3-fluorophenyl)methyl]-2-methylaniline

ChemBase ID: 299866
Molecular Formular: C14H13ClFN
Molecular Mass: 249.7111232
Monoisotopic Mass: 249.07205532
SMILES and InChIs

SMILES:
Cc1ccc(cc1NCc1cccc(c1)F)Cl
Canonical SMILES:
Fc1cccc(c1)CNc1cc(Cl)ccc1C
InChI:
InChI=1S/C14H13ClFN/c1-10-5-6-12(15)8-14(10)17-9-11-3-2-4-13(16)7-11/h2-8,17H,9H2,1H3
InChIKey:
RKYJBBCPUMROKY-UHFFFAOYSA-N

Cite this record

CBID:299866 http://www.chembase.cn/molecule-299866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-N-[(3-fluorophenyl)methyl]-2-methylaniline
IUPAC Traditional name
5-chloro-N-[(3-fluorophenyl)methyl]-2-methylaniline
Synonyms
N-(5-Chloro-2-methylphenyl)-3-fluorobenzylamine
5-Chloro-N-(3-fluorobenzyl)-2-methylaniline
CAS Number
1036621-04-1
MDL Number
MFCD11118340
PubChem SID
180685397
PubChem CID
29043876

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 29043876 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.427796  LogD (pH = 7.4) 4.430629 
Log P 4.430665  Molar Refractivity 70.9268 cm3
Polarizability 26.176205 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
27-36-60 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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