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MFCD09040710 molecular structure
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1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluoroethan-1-amine

ChemBase ID: 280114
Molecular Formular: C11H14FNO2
Molecular Mass: 211.2327632
Monoisotopic Mass: 211.10085691
SMILES and InChIs

SMILES:
c12cc(ccc1OCCCO2)C(N)CF
Canonical SMILES:
FCC(c1ccc2c(c1)OCCCO2)N
InChI:
InChI=1S/C11H14FNO2/c12-7-9(13)8-2-3-10-11(6-8)15-5-1-4-14-10/h2-3,6,9H,1,4-5,7,13H2
InChIKey:
NHHQHHZYQRXPKM-UHFFFAOYSA-N

Cite this record

CBID:280114 http://www.chembase.cn/molecule-280114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluoroethan-1-amine
IUPAC Traditional name
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluoroethanamine
Synonyms
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluoroethanamine
MDL Number
MFCD09040710
PubChem SID
180665645
PubChem CID
16228756

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87187 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228756 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7300987  LogD (pH = 7.4) -0.10761046 
Log P 0.93286335  Molar Refractivity 54.6246 cm3
Polarizability 21.392572 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.209 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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