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644970-41-2 molecular structure
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3-(trifluoromethyl)pyrrolidine

ChemBase ID: 97873
Molecular Formular: C5H8F3N
Molecular Mass: 139.1189296
Monoisotopic Mass: 139.06088392
SMILES and InChIs

SMILES:
N1CCC(C1)C(F)(F)F
Canonical SMILES:
FC(C1CNCC1)(F)F
InChI:
InChI=1S/C5H8F3N/c6-5(7,8)4-1-2-9-3-4/h4,9H,1-3H2
InChIKey:
HCWXUWGQMOEJJJ-UHFFFAOYSA-N

Cite this record

CBID:97873 http://www.chembase.cn/molecule-97873.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethyl)pyrrolidine
IUPAC Traditional name
3-(trifluoromethyl)pyrrolidine
Synonyms
3-(Trifluoromethyl)pyrrolidine
CAS Number
644970-41-2
MDL Number
MFCD03840112
PubChem SID
162084392
PubChem CID
5152159

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5152159 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.551139  LogD (pH = 7.4) -1.8706502 
Log P 0.7964027  Molar Refractivity 27.4869 cm3
Polarizability 10.227471 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)
0.669 expand Show data source
Storage Warning
Flammable/Harmful expand Show data source
Purity
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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