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1478-74-6 molecular structure
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methyl 2,6-bis(trifluoroacetamido)hexanoate

ChemBase ID: 155285
Molecular Formular: C11H14F6N2O4
Molecular Mass: 352.2302792
Monoisotopic Mass: 352.08577626
SMILES and InChIs

SMILES:
COC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
Canonical SMILES:
COC(=O)C(NC(=O)C(F)(F)F)CCCCNC(=O)C(F)(F)F
InChI:
InChI=1S/C11H14F6N2O4/c1-23-7(20)6(19-9(22)11(15,16)17)4-2-3-5-18-8(21)10(12,13)14/h6H,2-5H2,1H3,(H,18,21)(H,19,22)
InChIKey:
RENGOOCYAJRSCR-UHFFFAOYSA-N

Cite this record

CBID:155285 http://www.chembase.cn/molecule-155285.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,6-bis(trifluoroacetamido)hexanoate
IUPAC Traditional name
methyl 2,6-bis(trifluoroacetamido)hexanoate
Synonyms
N,N′-Bis(trifluoroacetyl)-L-lysine methyl ester
CAS Number
1478-74-6
MDL Number
MFCD00056343
PubChem SID
24900059
162249423
PubChem CID
4640350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T4631 external link Add to cart Please log in.
Data Source Data ID
PubChem 4640350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9375582  H Acceptors
H Donor LogD (pH = 5.5) 0.039615516 
LogD (pH = 7.4) -0.5309555  Log P 1.3376325 
Molar Refractivity 63.4866 cm3 Polarizability 23.783758 Å3
Polar Surface Area 84.5 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~98% (Any lower purity will be indicated on the label.) expand Show data source
Empirical Formula (Hill Notation)
C11H14F6N2O4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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