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N-[(2-chloro-6-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine

ChemBase ID: 322902
Molecular Formular: C16H16ClFN2
Molecular Mass: 290.7630432
Monoisotopic Mass: 290.09860442
SMILES and InChIs

SMILES:
c1(CN(C2CC2)Cc2ccncc2)c(F)cccc1Cl
Canonical SMILES:
Fc1cccc(c1CN(C1CC1)Cc1ccncc1)Cl
InChI:
InChI=1S/C16H16ClFN2/c17-15-2-1-3-16(18)14(15)11-20(13-4-5-13)10-12-6-8-19-9-7-12/h1-3,6-9,13H,4-5,10-11H2
InChIKey:
XINGFKOCFXPHCB-UHFFFAOYSA-N

Cite this record

CBID:322902 http://www.chembase.cn/molecule-322902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2-chloro-6-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
IUPAC Traditional name
N-[(2-chloro-6-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
Synonyms
(2-chloro-6-fluorobenzyl)cyclopropyl(pyridin-4-ylmethyl)amine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11356072 external link Add to cart
Data Source Data ID Price
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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) 2.8060684  LogD (pH = 7.4) 3.6035948 
Log P 3.6337545  Molar Refractivity 79.2888 cm3
Polarizability 30.546326 Å3 Polar Surface Area 16.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.93  LOG S -1.51 
Polar Surface Area 16.13 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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