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66946-81-4 molecular structure
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3-fluoro-1H-indole

ChemBase ID: 99527
Molecular Formular: C8H6FN
Molecular Mass: 135.1383432
Monoisotopic Mass: 135.04842742
SMILES and InChIs

SMILES:
[nH]1c2ccccc2c(c1)F
Canonical SMILES:
Fc1c[nH]c2c1cccc2
InChI:
InChI=1S/C8H6FN/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H
InChIKey:
VMITYLJHUKSVIC-UHFFFAOYSA-N

Cite this record

CBID:99527 http://www.chembase.cn/molecule-99527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-1H-indole
IUPAC Traditional name
3-fluoro-1H-indole
Synonyms
3-Fluoro-1H-indole
CAS Number
66946-81-4
MDL Number
MFCD04117826
PubChem SID
162085790
PubChem CID
12377725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC7228 external link Add to cart Please log in.
Data Source Data ID
PubChem 12377725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.439067  H Acceptors
H Donor LogD (pH = 5.5) 2.2147098 
LogD (pH = 7.4) 2.2147098  Log P 2.2147098 
Molar Refractivity 37.3609 cm3 Polarizability 15.190383 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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