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115957-22-7 molecular structure
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3-(thiophen-2-yl)-3-(trifluoroacetamido)propanoic acid

ChemBase ID: 42652
Molecular Formular: C9H8F3NO3S
Molecular Mass: 267.2249296
Monoisotopic Mass: 267.01769878
SMILES and InChIs

SMILES:
c1(cccs1)C(NC(=O)C(F)(F)F)CC(=O)O
Canonical SMILES:
OC(=O)CC(c1cccs1)NC(=O)C(F)(F)F
InChI:
InChI=1S/C9H8F3NO3S/c10-9(11,12)8(16)13-5(4-7(14)15)6-2-1-3-17-6/h1-3,5H,4H2,(H,13,16)(H,14,15)
InChIKey:
LAPSEFLUNMVPQL-UHFFFAOYSA-N

Cite this record

CBID:42652 http://www.chembase.cn/molecule-42652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(thiophen-2-yl)-3-(trifluoroacetamido)propanoic acid
IUPAC Traditional name
3-(thiophen-2-yl)-3-(trifluoroacetamido)propanoic acid
Synonyms
3-(2-Thienyl)-3-[(2,2,2-trifluoroacetyl)amino]-propanoic acid
3-(Thien-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
3-(2-thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CAS Number
115957-22-7
MDL Number
MFCD03001310
PubChem SID
162047415
PubChem CID
2783093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.390735  H Acceptors
H Donor LogD (pH = 5.5) 0.37325656 
LogD (pH = 7.4) -1.8795346  Log P 1.737834 
Molar Refractivity 52.3295 cm3 Polarizability 19.704151 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154 - 157 °C expand Show data source
154-157°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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