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25518-39-2 molecular structure
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methyl 2-(trifluoroacetamido)propanoate

ChemBase ID: 153549
Molecular Formular: C6H8F3NO3
Molecular Mass: 199.1278296
Monoisotopic Mass: 199.04562778
SMILES and InChIs

SMILES:
CC(C(=O)OC)NC(=O)C(F)(F)F
Canonical SMILES:
COC(=O)C(NC(=O)C(F)(F)F)C
InChI:
InChI=1S/C6H8F3NO3/c1-3(4(11)13-2)10-5(12)6(7,8)9/h3H,1-2H3,(H,10,12)
InChIKey:
JMVPNAUEPQEDJW-UHFFFAOYSA-N

Cite this record

CBID:153549 http://www.chembase.cn/molecule-153549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(trifluoroacetamido)propanoate
IUPAC Traditional name
methyl 2-(trifluoroacetamido)propanoate
Synonyms
N-Trifluoroacetyl-L-alanine methyl ester
CAS Number
25518-39-2
MDL Number
MFCD00056334
PubChem SID
24900134
162247688
PubChem CID
4231561

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4231561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7820816  H Acceptors
H Donor LogD (pH = 5.5) -0.07270925 
LogD (pH = 7.4) -0.41654837  Log P 0.518358 
Molar Refractivity 35.7204 cm3 Polarizability 13.623258 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
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
Storage Temperature
2-8°C expand Show data source
Purity
~98% (GC) expand Show data source
Empirical Formula (Hill Notation)
C6H8F3NO3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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