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1158747-79-5 molecular structure
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3-{[2-(trifluoromethoxy)phenyl]methyl}azepane

ChemBase ID: 169926
Molecular Formular: C14H18F3NO
Molecular Mass: 273.2940296
Monoisotopic Mass: 273.13404886
SMILES and InChIs

SMILES:
C1CCCNCC1Cc1ccccc1OC(F)(F)F
Canonical SMILES:
FC(Oc1ccccc1CC1CCCCNC1)(F)F
InChI:
InChI=1S/C14H18F3NO/c15-14(16,17)19-13-7-2-1-6-12(13)9-11-5-3-4-8-18-10-11/h1-2,6-7,11,18H,3-5,8-10H2
InChIKey:
VMCUMPJCUKKCAZ-UHFFFAOYSA-N

Cite this record

CBID:169926 http://www.chembase.cn/molecule-169926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[2-(trifluoromethoxy)phenyl]methyl}azepane
IUPAC Traditional name
3-{[2-(trifluoromethoxy)phenyl]methyl}azepane
Synonyms
Hexahydro-3-[[2-(trifluoromethoxy)phenyl]methyl]-1H-azepine
CAS Number
1158747-79-5
PubChem SID
162264058
PubChem CID
71317226

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H294160 external link Add to cart
PubChem 71317226 external link
Data Source Data ID Price
TRC
H294160 external link Add to cart Please log in.
Data Source Data ID
PubChem 71317226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2429456  LogD (pH = 7.4) 1.6427238 
Log P 4.4765134  Molar Refractivity 63.6743 cm3
Polarizability 25.667135 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H294160 external link
A 3-substituted hexahydro azepine derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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