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2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

ChemBase ID: 450130
Molecular Formular: C15H15ClF3NO4
Molecular Mass: 365.7321096
Monoisotopic Mass: 365.06417031
SMILES and InChIs

SMILES:
C(C1CN(C(=O)Cc2c(cc3c(c2)OCCO3)Cl)CCO1)(F)(F)F
Canonical SMILES:
O=C(N1CCOC(C1)C(F)(F)F)Cc1cc2OCCOc2cc1Cl
InChI:
InChI=1S/C15H15ClF3NO4/c16-10-7-12-11(22-3-4-23-12)5-9(10)6-14(21)20-1-2-24-13(8-20)15(17,18)19/h5,7,13H,1-4,6,8H2
InChIKey:
YQPKDZGEDZCMHD-UHFFFAOYSA-N

Cite this record

CBID:450130 http://www.chembase.cn/molecule-450130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
IUPAC Traditional name
2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
Synonyms
4-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-2-(trifluoromethyl)morpholine

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) 2.1649437  LogD (pH = 7.4) 2.1649437 
Log P 2.1649437  Molar Refractivity 78.9382 cm3
Polarizability 30.164106 Å3 Polar Surface Area 48.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.08  LOG S -4.5 
Polar Surface Area 48.0 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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