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298690-72-9 molecular structure
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2-(3-fluorophenyl)pyrrolidine

ChemBase ID: 50906
Molecular Formular: C10H12FN
Molecular Mass: 165.2073832
Monoisotopic Mass: 165.09537761
SMILES and InChIs

SMILES:
c1(C2NCCC2)cc(F)ccc1
Canonical SMILES:
Fc1cccc(c1)C1CCCN1
InChI:
InChI=1S/C10H12FN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2
InChIKey:
OADZVVBVXBBMPW-UHFFFAOYSA-N

Cite this record

CBID:50906 http://www.chembase.cn/molecule-50906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-fluorophenyl)pyrrolidine
IUPAC Traditional name
2-(3-fluorophenyl)pyrrolidine
Synonyms
2-(3-fluorophenyl)pyrrolidine
2-(3-Fluoro-phenyl)-pyrrolidine
CAS Number
298690-72-9
MDL Number
MFCD02663475
PubChem SID
162055669
PubChem CID
3912402

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0924941  LogD (pH = 7.4) -0.6571805 
Log P 2.139861  Molar Refractivity 46.7336 cm3
Polarizability 18.13497 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.077 expand Show data source
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
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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