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115445-23-3 molecular structure
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N-(1-benzylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide

ChemBase ID: 7322
Molecular Formular: C13H15F3N2O
Molecular Mass: 272.2662096
Monoisotopic Mass: 272.11364777
SMILES and InChIs

SMILES:
C1CC(CN1Cc1ccccc1)NC(=O)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)NC1CCN(C1)Cc1ccccc1
InChI:
InChI=1S/C13H15F3N2O/c14-13(15,16)12(19)17-11-6-7-18(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,17,19)
InChIKey:
HFZWIEKMCFJKFB-UHFFFAOYSA-N

Cite this record

CBID:7322 http://www.chembase.cn/molecule-7322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1-benzylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
IUPAC Traditional name
N-(1-benzylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
Synonyms
N-(1-Benzylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
1-Benzyl-3-(trifluoroacetamido)pyrrolidine
CAS Number
115445-23-3
MDL Number
MFCD00059038
PubChem SID
160970629
PubChem CID
2735993

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735993 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.4360285  H Acceptors
H Donor LogD (pH = 5.5) 0.5273999 
LogD (pH = 7.4) 0.8581595  Log P 0.8151111 
Molar Refractivity 65.5711 cm3 Polarizability 24.498753 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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