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139126-57-1 molecular structure
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2-chloro-N-(2,2,2-trifluoroethyl)propanamide

ChemBase ID: 238542
Molecular Formular: C5H7ClF3NO
Molecular Mass: 189.5633896
Monoisotopic Mass: 189.01682619
SMILES and InChIs

SMILES:
C(CNC(=O)C(Cl)C)(F)(F)F
Canonical SMILES:
CC(C(=O)NCC(F)(F)F)Cl
InChI:
InChI=1S/C5H7ClF3NO/c1-3(6)4(11)10-2-5(7,8)9/h3H,2H2,1H3,(H,10,11)
InChIKey:
PKRNHFORYFCZOX-UHFFFAOYSA-N

Cite this record

CBID:238542 http://www.chembase.cn/molecule-238542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(2,2,2-trifluoroethyl)propanamide
IUPAC Traditional name
2-chloro-N-(2,2,2-trifluoroethyl)propanamide
Synonyms
2-chloro-N-(2,2,2-trifluoroethyl)propanamide
CAS Number
139126-57-1
MDL Number
MFCD06655160
PubChem SID
164294452
PubChem CID
3799469

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10824 external link Add to cart Please log in.
Data Source Data ID
PubChem 3799469 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.834577  H Acceptors
H Donor LogD (pH = 5.5) 1.237229 
LogD (pH = 7.4) 0.73674065  Log P 1.2545921 
Molar Refractivity 34.0598 cm3 Polarizability 12.792518 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
42 - 44°C expand Show data source
Hydrophobicity(logP)
1.352 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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