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312924-64-4 molecular structure
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N-benzyl-2-fluoro-N-(propan-2-yl)benzamide

ChemBase ID: 300869
Molecular Formular: C17H18FNO
Molecular Mass: 271.3293232
Monoisotopic Mass: 271.13724242
SMILES and InChIs

SMILES:
CC(C)N(Cc1ccccc1)C(=O)c1ccccc1F
Canonical SMILES:
CC(N(C(=O)c1ccccc1F)Cc1ccccc1)C
InChI:
InChI=1S/C17H18FNO/c1-13(2)19(12-14-8-4-3-5-9-14)17(20)15-10-6-7-11-16(15)18/h3-11,13H,12H2,1-2H3
InChIKey:
XZFUSRGNLTUTPS-UHFFFAOYSA-N

Cite this record

CBID:300869 http://www.chembase.cn/molecule-300869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-benzyl-2-fluoro-N-(propan-2-yl)benzamide
IUPAC Traditional name
N-benzyl-2-fluoro-N-isopropylbenzamide
Synonyms
N-Benzyl-2-fluoro-N-isopropylbenzamide
CAS Number
312924-64-4
MDL Number
MFCD01214067

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9117963  LogD (pH = 7.4) 3.9117963 
Log P 3.9117963  Molar Refractivity 78.9262 cm3
Polarizability 29.766123 Å3 Polar Surface Area 20.31 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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