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1208459-96-4 molecular structure
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tert-butyl 6-fluoro-1H-indole-1-carboxylate

ChemBase ID: 65142
Molecular Formular: C13H14FNO2
Molecular Mass: 235.2541632
Monoisotopic Mass: 235.10085691
SMILES and InChIs

SMILES:
c1c(cc2n(ccc2c1)C(=O)OC(C)(C)C)F
Canonical SMILES:
Fc1ccc2c(c1)n(cc2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H14FNO2/c1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15/h4-8H,1-3H3
InChIKey:
JYJYZNQHVVDOIE-UHFFFAOYSA-N

Cite this record

CBID:65142 http://www.chembase.cn/molecule-65142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 6-fluoro-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 6-fluoroindole-1-carboxylate
Synonyms
N-(Boc)-6-fluoroindole
1-Boc-6-Fluoro-1H-indole
tert-Butyl 6-fluoro-1H-indole-1-carboxylate
CAS Number
1208459-96-4
MDL Number
MFCD09909713
PubChem SID
162030881
PubChem CID
45789936

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2077696  LogD (pH = 7.4) 3.2077696 
Log P 3.2077696  Molar Refractivity 62.0604 cm3
Polarizability 25.133575 Å3 Polar Surface Area 31.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
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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