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1-[2-(3-chlorophenyl)ethyl]-4-[(4,4,4-trifluorobutyl)amino]pyrrolidin-2-one

ChemBase ID: 340460
Molecular Formular: C16H20ClF3N2O
Molecular Mass: 348.7910096
Monoisotopic Mass: 348.12162561
SMILES and InChIs

SMILES:
N1(C(=O)CC(C1)NCCCC(F)(F)F)CCc1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)CCN1CC(CC1=O)NCCCC(F)(F)F
InChI:
InChI=1S/C16H20ClF3N2O/c17-13-4-1-3-12(9-13)5-8-22-11-14(10-15(22)23)21-7-2-6-16(18,19)20/h1,3-4,9,14,21H,2,5-8,10-11H2
InChIKey:
FNAOBENAOZSXBJ-UHFFFAOYSA-N

Cite this record

CBID:340460 http://www.chembase.cn/molecule-340460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(3-chlorophenyl)ethyl]-4-[(4,4,4-trifluorobutyl)amino]pyrrolidin-2-one
IUPAC Traditional name
1-[2-(3-chlorophenyl)ethyl]-4-[(4,4,4-trifluorobutyl)amino]pyrrolidin-2-one
Synonyms
1-[2-(3-chlorophenyl)ethyl]-4-[(4,4,4-trifluorobutyl)amino]-2-pyrrolidinone

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) 0.024782592  LogD (pH = 7.4) 1.1943505 
Log P 3.1820087  Molar Refractivity 83.6235 cm3
Polarizability 31.900543 Å3 Polar Surface Area 32.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.69  LOG S -3.71 
Polar Surface Area 32.34 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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