Home > Compound List > Compound details
MFCD09040722 molecular structure
click picture or here to close

1-(2H-1,3-benzodioxol-5-yl)-2-fluoroethan-1-amine

ChemBase ID: 280126
Molecular Formular: C9H10FNO2
Molecular Mass: 183.1796032
Monoisotopic Mass: 183.06955679
SMILES and InChIs

SMILES:
c12cc(ccc1OCO2)C(N)CF
Canonical SMILES:
FCC(c1ccc2c(c1)OCO2)N
InChI:
InChI=1S/C9H10FNO2/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7H,4-5,11H2
InChIKey:
OPMHHCIMSYBWNI-UHFFFAOYSA-N

Cite this record

CBID:280126 http://www.chembase.cn/molecule-280126.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2H-1,3-benzodioxol-5-yl)-2-fluoroethan-1-amine
IUPAC Traditional name
1-(2H-1,3-benzodioxol-5-yl)-2-fluoroethanamine
Synonyms
1-(1,3-benzodioxol-5-yl)-2-fluoroethanamine
MDL Number
MFCD09040722
PubChem SID
180665657
PubChem CID
16228768

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87199 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6682664  LogD (pH = 7.4) -0.039305806 
Log P 0.98300457  Molar Refractivity 44.5687 cm3
Polarizability 17.731056 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)
1.091 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle