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436099-97-7 molecular structure
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4-(piperidin-4-yl)morpholine; trifluoroacetic acid

ChemBase ID: 11638
Molecular Formular: C11H19F3N2O3
Molecular Mass: 284.2753696
Monoisotopic Mass: 284.13477714
SMILES and InChIs

SMILES:
N1(C2CCNCC2)CCOCC1.O=C(C(F)(F)F)O
Canonical SMILES:
N1CCC(CC1)N1CCOCC1.OC(=O)C(F)(F)F
InChI:
InChI=1S/C9H18N2O.C2HF3O2/c1-3-10-4-2-9(1)11-5-7-12-8-6-11;3-2(4,5)1(6)7/h9-10H,1-8H2;(H,6,7)
InChIKey:
NVOBWSNMRLIOGG-UHFFFAOYSA-N

Cite this record

CBID:11638 http://www.chembase.cn/molecule-11638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(piperidin-4-yl)morpholine; trifluoroacetic acid
IUPAC Traditional name
4-(piperidin-4-yl)morpholine; trifluoroacetic acid
Synonyms
4-Piperidin-4-yl-morpholine trifluoroacetate
CAS Number
436099-97-7
MDL Number
MFCD06801222
PubChem SID
160974945
PubChem CID
45074785

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 45074785 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.6435723  LogD (pH = 7.4) -3.1279662 
Log P -0.3845728  Molar Refractivity 49.219 cm3
Polarizability 19.593437 Å3 Polar Surface Area 24.5 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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