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

ChemBase ID: 65107
Molecular Formular: C5H9ClF3N
Molecular Mass: 175.5798696
Monoisotopic Mass: 175.03756163
SMILES and InChIs

SMILES:
C1C(CNC1)C(F)(F)F.Cl
Canonical SMILES:
FC(C1CNCC1)(F)F.Cl
InChI:
InChI=1S/C5H8F3N.ClH/c6-5(7,8)4-1-2-9-3-4;/h4,9H,1-3H2;1H
InChIKey:
NIAIUSFJVYYGNP-UHFFFAOYSA-N

Cite this record

CBID:65107 http://www.chembase.cn/molecule-65107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethyl)pyrrolidine hydrochloride
IUPAC Traditional name
3-(trifluoromethyl)pyrrolidine hydrochloride
Synonyms
3-Trifluoromethylpyrrolidine hydrochloride
3-(trifluoromethyl)pyrrolidine hydrochloride
CAS Number
644970-41-2
MDL Number
MFCD03452798
PubChem SID
162030846
PubChem CID
17749759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17749759 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)
Melting Point
44 - 46°C expand Show data source
Hydrophobicity(logP)
0.669 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
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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