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634150-90-6 molecular structure
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1-(4-ethoxy-3-fluorophenyl)ethan-1-amine

ChemBase ID: 34022
Molecular Formular: C10H14FNO
Molecular Mass: 183.2226632
Monoisotopic Mass: 183.10594229
SMILES and InChIs

SMILES:
c1(cc(ccc1OCC)C(N)C)F
Canonical SMILES:
CCOc1ccc(cc1F)C(N)C
InChI:
InChI=1S/C10H14FNO/c1-3-13-10-5-4-8(7(2)12)6-9(10)11/h4-7H,3,12H2,1-2H3
InChIKey:
OFDISMSWWNOGFW-UHFFFAOYSA-N

Cite this record

CBID:34022 http://www.chembase.cn/molecule-34022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-ethoxy-3-fluorophenyl)ethan-1-amine
IUPAC Traditional name
1-(4-ethoxy-3-fluorophenyl)ethanamine
Synonyms
1-(4-Ethoxy-3-fluorophenyl)ethanamine
CAS Number
634150-90-6
MDL Number
MFCD05215366
PubChem SID
160997329
PubChem CID
4261556

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4261556 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1366673  LogD (pH = 7.4) -0.25053695 
Log P 1.857428  Molar Refractivity 50.3784 cm3
Polarizability 19.545683 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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