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72216-04-7 molecular structure
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2-(2-fluorophenyl)pyrrolidine

ChemBase ID: 52640
Molecular Formular: C10H12FN
Molecular Mass: 165.2073832
Monoisotopic Mass: 165.09537761
SMILES and InChIs

SMILES:
N1C(CCC1)c1c(cccc1)F
Canonical SMILES:
Fc1ccccc1C1CCCN1
InChI:
InChI=1S/C10H12FN/c11-9-5-2-1-4-8(9)10-6-3-7-12-10/h1-2,4-5,10,12H,3,6-7H2
InChIKey:
NOJCVVKIBLHAGW-UHFFFAOYSA-N

Cite this record

CBID:52640 http://www.chembase.cn/molecule-52640.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-fluorophenyl)pyrrolidine
IUPAC Traditional name
2-(2-fluorophenyl)pyrrolidine
Synonyms
2-(2-Fluorophenyl)pyrrolidine
CAS Number
72216-04-7
MDL Number
MFCD02663474
PubChem SID
162057403
PubChem CID
3613306

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3613306 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0706236  LogD (pH = 7.4) -0.2593957 
Log P 2.139861  Molar Refractivity 46.7336 cm3
Polarizability 18.134829 Å3 Polar Surface Area 12.03 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
95% expand Show data source
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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