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MFCD04972727 molecular structure
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1-{4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl}ethan-1-one

ChemBase ID: 100553
Molecular Formular: C15H9ClF4O2
Molecular Mass: 332.6773728
Monoisotopic Mass: 332.02272009
SMILES and InChIs

SMILES:
Fc1c(c(cc(c1)C(F)(F)F)Cl)Oc1ccc(cc1)C(=O)C
Canonical SMILES:
CC(=O)c1ccc(cc1)Oc1c(F)cc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C15H9ClF4O2/c1-8(21)9-2-4-11(5-3-9)22-14-12(16)6-10(7-13(14)17)15(18,19)20/h2-7H,1H3
InChIKey:
DFXZCYWYZCZXIH-UHFFFAOYSA-N

Cite this record

CBID:100553 http://www.chembase.cn/molecule-100553.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl}ethan-1-one
IUPAC Traditional name
1-{4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl}ethanone
Synonyms
1-[4-(2-Chloro-6-fluoro-4-(trifluoromethyl)-phenoxy)phenyl]ethanone
4'-[2-Chloro-6-fluoro-4-(trifluoromethyl)phenoxy]acetophenone 98%
MDL Number
MFCD04972727
PubChem SID
162087732
PubChem CID
40427102

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 40427102 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.194145  H Acceptors
H Donor LogD (pH = 5.5) 4.6557755 
LogD (pH = 7.4) 4.6557755  Log P 4.6557755 
Molar Refractivity 73.6965 cm3 Polarizability 27.25898 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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