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903551-32-6 molecular structure
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4-chloro-5-fluoro-2,3-dihydro-1H-indole

ChemBase ID: 294679
Molecular Formular: C8H7ClFN
Molecular Mass: 171.5992832
Monoisotopic Mass: 171.02510513
SMILES and InChIs

SMILES:
Fc1c(Cl)c2c(NCC2)cc1
Canonical SMILES:
Fc1ccc2c(c1Cl)CCN2
InChI:
InChI=1S/C8H7ClFN/c9-8-5-3-4-11-7(5)2-1-6(8)10/h1-2,11H,3-4H2
InChIKey:
ZGDMHRLSOGHDSZ-UHFFFAOYSA-N

Cite this record

CBID:294679 http://www.chembase.cn/molecule-294679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-fluoro-2,3-dihydro-1H-indole
IUPAC Traditional name
4-chloro-5-fluoro-2,3-dihydro-1H-indole
Synonyms
4-Chloro-5-fluoroindoline
CAS Number
903551-32-6
PubChem SID
180680210
PubChem CID
44182339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD159950 Please log in.
Data Source Data ID
PubChem 44182339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2001755  LogD (pH = 7.4) 2.2322345 
Log P 2.232659  Molar Refractivity 44.5826 cm3
Polarizability 15.955611 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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