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155849-49-3 molecular structure
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4-(trifluoromethyl)piperidine hydrochloride

ChemBase ID: 10405
Molecular Formular: C6H11ClF3N
Molecular Mass: 189.6064496
Monoisotopic Mass: 189.0532117
SMILES and InChIs

SMILES:
C1NCCC(C1)C(F)(F)F.Cl
Canonical SMILES:
FC(C1CCNCC1)(F)F.Cl
InChI:
InChI=1S/C6H10F3N.ClH/c7-6(8,9)5-1-3-10-4-2-5;/h5,10H,1-4H2;1H
InChIKey:
KMUKXPQVPQUCDB-UHFFFAOYSA-N

Cite this record

CBID:10405 http://www.chembase.cn/molecule-10405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)piperidine hydrochloride
IUPAC Traditional name
4-(trifluoromethyl)piperidine hydrochloride
Synonyms
4-(Trifluoromethyl)piperidine hydrochloride
4-(Trifluoromethyl)piperidine hydrochloride
4-(三氟甲基)哌啶 盐酸盐
CAS Number
155849-49-3
MDL Number
MFCD04971993
PubChem SID
160973712
24884743
PubChem CID
16218160

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0091267  LogD (pH = 7.4) -1.5355216 
Log P 1.221801  Molar Refractivity 32.2419 cm3
Polarizability 11.997211 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
149 - 151°C expand Show data source
155-156°C expand Show data source
155-159 °C expand Show data source
160(dec.)°C expand Show data source
Hydrophobicity(logP)
0.863 expand Show data source
Storage Warning
IRRITANT, IRRITANT-HARMFUL expand Show data source
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H10F3N · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 665509 external link
Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reactnat for:
• C,N-cross coupling reactions1
• Synthesis of dopamine D3 receptor antagonists2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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