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4-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one

ChemBase ID: 420070
Molecular Formular: C13H13F4NO2
Molecular Mass: 291.2414328
Monoisotopic Mass: 291.08824154
SMILES and InChIs

SMILES:
N1(C(=O)CCOCC1)Cc1c(C(F)(F)F)ccc(c1)F
Canonical SMILES:
Fc1ccc(c(c1)CN1CCOCCC1=O)C(F)(F)F
InChI:
InChI=1S/C13H13F4NO2/c14-10-1-2-11(13(15,16)17)9(7-10)8-18-4-6-20-5-3-12(18)19/h1-2,7H,3-6,8H2
InChIKey:
ZQWQWCDIYBKSJH-UHFFFAOYSA-N

Cite this record

CBID:420070 http://www.chembase.cn/molecule-420070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one
IUPAC Traditional name
4-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1,4-oxazepan-5-one
Synonyms
4-[5-fluoro-2-(trifluoromethyl)benzyl]-1,4-oxazepan-5-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.0534537  LogD (pH = 7.4) 2.0534537 
Log P 2.0534537  Molar Refractivity 64.2458 cm3
Polarizability 23.581158 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.85  LOG S -2.9 
Polar Surface Area 29.54 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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