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1040049-60-2 molecular structure
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2-fluoro-N-[(4-fluorophenyl)methyl]-4-methylaniline

ChemBase ID: 299431
Molecular Formular: C14H13F2N
Molecular Mass: 233.2565264
Monoisotopic Mass: 233.10160586
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)F)NCc1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)CNc1ccc(cc1F)C
InChI:
InChI=1S/C14H13F2N/c1-10-2-7-14(13(16)8-10)17-9-11-3-5-12(15)6-4-11/h2-8,17H,9H2,1H3
InChIKey:
RCSIZYOECVTVKJ-UHFFFAOYSA-N

Cite this record

CBID:299431 http://www.chembase.cn/molecule-299431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methylaniline
IUPAC Traditional name
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methylaniline
Synonyms
4-Fluoro-N-(2-fluoro-4-methylphenyl)benzylamine
2-Fluoro-N-(4-fluorobenzyl)-4-methylaniline
CAS Number
1040049-60-2
MDL Number
MFCD11181476
PubChem SID
180684962
PubChem CID
28879321

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 28879321 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.978127  H Acceptors
H Donor LogD (pH = 5.5) 3.9682837 
LogD (pH = 7.4) 3.9693093  Log P 3.9693222 
Molar Refractivity 66.3384 cm3 Polarizability 23.978561 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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