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3-chloro-2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

ChemBase ID: 322371
Molecular Formular: C18H18ClF3N2O2
Molecular Mass: 386.7959296
Monoisotopic Mass: 386.10089017
SMILES and InChIs

SMILES:
C(c1cc(c(nc1)Oc1c(ccc(c1)CN1CCCC1)OC)Cl)(F)(F)F
Canonical SMILES:
COc1ccc(cc1Oc1ncc(cc1Cl)C(F)(F)F)CN1CCCC1
InChI:
InChI=1S/C18H18ClF3N2O2/c1-25-15-5-4-12(11-24-6-2-3-7-24)8-16(15)26-17-14(19)9-13(10-23-17)18(20,21)22/h4-5,8-10H,2-3,6-7,11H2,1H3
InChIKey:
QQTLWBQTDORHBD-UHFFFAOYSA-N

Cite this record

CBID:322371 http://www.chembase.cn/molecule-322371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
IUPAC Traditional name
3-chloro-2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine
Synonyms
3-chloro-2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-5-(trifluoromethyl)pyridine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11280733 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) 1.7764349  LogD (pH = 7.4) 3.546217 
Log P 4.521734  Molar Refractivity 93.7808 cm3
Polarizability 35.30339 Å3 Polar Surface Area 34.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.51  LOG S -3.15 
Polar Surface Area 34.59 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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