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207740-33-8 molecular structure
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2-{4-[(2-fluoroethyl)sulfanyl]-2,5-dimethoxyphenyl}ethan-1-amine

ChemBase ID: 125326
Molecular Formular: C12H18FNO2S
Molecular Mass: 259.3402232
Monoisotopic Mass: 259.10422804
SMILES and InChIs

SMILES:
COc1cc(SCCF)c(cc1CCN)OC
Canonical SMILES:
NCCc1cc(OC)c(cc1OC)SCCF
InChI:
InChI=1S/C12H18FNO2S/c1-15-10-8-12(17-6-4-13)11(16-2)7-9(10)3-5-14/h7-8H,3-6,14H2,1-2H3
InChIKey:
ZBUUUKBTOCTOPW-UHFFFAOYSA-N

Cite this record

CBID:125326 http://www.chembase.cn/molecule-125326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(2-fluoroethyl)sulfanyl]-2,5-dimethoxyphenyl}ethan-1-amine
IUPAC Traditional name
2-{4-[(2-fluoroethyl)sulfanyl]-2,5-dimethoxyphenyl}ethanamine
Synonyms
2C-T-21
CAS Number
207740-33-8
PubChem SID
162219676
PubChem CID
44349972
CHEMBL
126582
Chemspider ID
21106231
Wikipedia Title
2C-T-21

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3618323  LogD (pH = 7.4) -0.5756064 
Log P 1.6418544  Molar Refractivity 69.7751 cm3
Polarizability 26.925943 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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