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1496-40-8 molecular structure
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2-(piperidin-1-yl)-5-(trifluoromethyl)aniline

ChemBase ID: 8839
Molecular Formular: C12H15F3N2
Molecular Mass: 244.2561096
Monoisotopic Mass: 244.11873315
SMILES and InChIs

SMILES:
C1CN(CCC1)c1ccc(cc1N)C(F)(F)F
Canonical SMILES:
Nc1cc(ccc1N1CCCCC1)C(F)(F)F
InChI:
InChI=1S/C12H15F3N2/c13-12(14,15)9-4-5-11(10(16)8-9)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,16H2
InChIKey:
BERRRZOJDANPHE-UHFFFAOYSA-N

Cite this record

CBID:8839 http://www.chembase.cn/molecule-8839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperidin-1-yl)-5-(trifluoromethyl)aniline
IUPAC Traditional name
2-(piperidin-1-yl)-5-(trifluoromethyl)aniline
Synonyms
3-Amino-4-(1-piperidinyl)benzotrifluoride
2-(1-Piperidinyl)-5-(trifluoromethyl)aniline
2-(piperidin-1-yl)-5-(trifluoromethyl)aniline
N-(2-Amino-4-trifluoromethylphenyl)piperidine
N-[2-Amino-4-(trifluoromethyl)phenyl]piperidine 97%
2-Piperidin-1-yl-5-trifluoromethyl-phenylamine
2-(1-哌啶基)-5-(三氟甲基)苯胺
CAS Number
1496-40-8
27429-68-1
MDL Number
MFCD00042161
PubChem SID
160972146
PubChem CID
694756

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9291875  LogD (pH = 7.4) 2.979892 
Log P 2.9805784  Molar Refractivity 63.3027 cm3
Polarizability 22.157457 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
41-43°C expand Show data source
52 - 54°C expand Show data source
Hydrophobicity(logP)
3.736 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H311-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338-P309-P310 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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