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870849-66-4 molecular structure
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(1S)-1-(3-fluoro-4-methoxyphenyl)ethan-1-amine

ChemBase ID: 795898
Molecular Formular: C9H12FNO
Molecular Mass: 169.1960832
Monoisotopic Mass: 169.09029223
SMILES and InChIs

SMILES:
[C@@H](C)(N)c1cc(c(cc1)OC)F
Canonical SMILES:
COc1ccc(cc1F)[C@@H](N)C
InChI:
InChI=1S/C9H12FNO/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6H,11H2,1-2H3/t6-/m0/s1
InChIKey:
WGUPBBABCUKYCC-LURJTMIESA-N

Cite this record

CBID:795898 http://www.chembase.cn/molecule-795898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(3-fluoro-4-methoxyphenyl)ethan-1-amine
IUPAC Traditional name
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
Synonyms
(S)-1-(3-Fluoro-4-Methoxyphenyl)ethanaMine
CAS Number
870849-66-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1022 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1022 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4935637  LogD (pH = 7.4) -0.6082468 
Log P 1.5006199  Molar Refractivity 45.6298 cm3
Polarizability 17.708817 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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