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MFCD09702259 molecular structure
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N-benzyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide

ChemBase ID: 280250
Molecular Formular: C13H16F3NO3
Molecular Mass: 291.2662496
Monoisotopic Mass: 291.10822804
SMILES and InChIs

SMILES:
C(C(CC(=O)NCc1ccccc1)(CCO)O)(F)(F)F
Canonical SMILES:
OCCC(C(F)(F)F)(CC(=O)NCc1ccccc1)O
InChI:
InChI=1S/C13H16F3NO3/c14-13(15,16)12(20,6-7-18)8-11(19)17-9-10-4-2-1-3-5-10/h1-5,18,20H,6-9H2,(H,17,19)
InChIKey:
LVHSQWZZXKEXJV-UHFFFAOYSA-N

Cite this record

CBID:280250 http://www.chembase.cn/molecule-280250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-benzyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide
IUPAC Traditional name
N-benzyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide
Synonyms
N-benzyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide
MDL Number
MFCD09702259
PubChem SID
180665781
PubChem CID
16228896

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87340 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228896 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.939121  H Acceptors
H Donor LogD (pH = 5.5) 0.6461137 
LogD (pH = 7.4) 0.64599013  Log P 0.6461153 
Molar Refractivity 66.5444 cm3 Polarizability 25.075983 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.933 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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