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39995-50-1 molecular structure
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2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide

ChemBase ID: 139111
Molecular Formular: C10H10F3NO
Molecular Mass: 217.1877096
Monoisotopic Mass: 217.07144861
SMILES and InChIs

SMILES:
C[C@H](c1ccccc1)NC(=O)C(F)(F)F
Canonical SMILES:
C[C@H](c1ccccc1)NC(=O)C(F)(F)F
InChI:
InChI=1S/C10H10F3NO/c1-7(8-5-3-2-4-6-8)14-9(15)10(11,12)13/h2-7H,1H3,(H,14,15)/t7-/m1/s1
InChIKey:
ZJFCMJDNHPXGBY-SSDOTTSWSA-N

Cite this record

CBID:139111 http://www.chembase.cn/molecule-139111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
IUPAC Traditional name
2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
Synonyms
2,2,2-Trifluoro-N-[(R)-α-methylbenzyl]acetamide
CAS Number
39995-50-1
MDL Number
MFCD00192525
PubChem SID
162233361
24864617
PubChem CID
778453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
394807 external link Add to cart Please log in.
Data Source Data ID
PubChem 778453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.790215  H Acceptors
H Donor LogD (pH = 5.5) 2.3117118 
LogD (pH = 7.4) 1.5979869  Log P 2.4667645 
Molar Refractivity 49.4042 cm3 Polarizability 18.2471 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94-96 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +137°, c = 1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
99% expand Show data source
Linear Formula
CF3CONHCH(CH3)C6H5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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