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908494-83-7 molecular structure
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3-chloro-N-(5-fluoro-2-methylphenyl)propanamide

ChemBase ID: 28282
Molecular Formular: C10H11ClFNO
Molecular Mass: 215.6518432
Monoisotopic Mass: 215.05131988
SMILES and InChIs

SMILES:
c1(NC(=O)CCCl)cc(ccc1C)F
Canonical SMILES:
Cc1ccc(cc1NC(=O)CCCl)F
InChI:
InChI=1S/C10H11ClFNO/c1-7-2-3-8(12)6-9(7)13-10(14)4-5-11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKey:
UJVMVSBNTJTGOO-UHFFFAOYSA-N

Cite this record

CBID:28282 http://www.chembase.cn/molecule-28282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-(5-fluoro-2-methylphenyl)propanamide
IUPAC Traditional name
3-chloro-N-(5-fluoro-2-methylphenyl)propanamide
Synonyms
3-Chloro-N-(5-fluoro-2-methylphenyl)propanamide
CAS Number
908494-83-7
MDL Number
MFCD08593342
PubChem SID
160991589
PubChem CID
16785975

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16785975 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.670821  H Acceptors
H Donor LogD (pH = 5.5) 2.641436 
LogD (pH = 7.4) 2.6414359  Log P 2.641436 
Molar Refractivity 55.6312 cm3 Polarizability 20.364927 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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