Home > Compound List > Compound details
23635-30-5 molecular structure
click picture or here to close

methyl 3-phenyl-2-(trifluoroacetamido)propanoate

ChemBase ID: 132336
Molecular Formular: C12H12F3NO3
Molecular Mass: 275.2237896
Monoisotopic Mass: 275.07692791
SMILES and InChIs

SMILES:
COC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F
Canonical SMILES:
COC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)F
InChI:
InChI=1S/C12H12F3NO3/c1-19-10(17)9(16-11(18)12(13,14)15)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,18)
InChIKey:
ZYMGRJXIRUWDLX-UHFFFAOYSA-N

Cite this record

CBID:132336 http://www.chembase.cn/molecule-132336.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-phenyl-2-(trifluoroacetamido)propanoate
IUPAC Traditional name
methyl 3-phenyl-2-(trifluoroacetamido)propanoate
Synonyms
N-Trifluoroacetyl-L-phenylalanine methyl ester
CAS Number
23635-30-5
MDL Number
MFCD00056335
PubChem SID
162226613
24900250
PubChem CID
530309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T5006 external link Add to cart Please log in.
Data Source Data ID
PubChem 530309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.2835507  H Acceptors
H Donor LogD (pH = 5.5) 1.8267955 
LogD (pH = 7.4) 1.2566218  Log P 2.1746843 
Molar Refractivity 60.3394 cm3 Polarizability 22.8174 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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% (TLC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle