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MFCD09702249 molecular structure
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N,N-diethyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide

ChemBase ID: 280239
Molecular Formular: C10H18F3NO3
Molecular Mass: 257.2500296
Monoisotopic Mass: 257.1238781
SMILES and InChIs

SMILES:
C(C(CC(=O)N(CC)CC)(CCO)O)(F)(F)F
Canonical SMILES:
OCCC(C(F)(F)F)(CC(=O)N(CC)CC)O
InChI:
InChI=1S/C10H18F3NO3/c1-3-14(4-2)8(16)7-9(17,5-6-15)10(11,12)13/h15,17H,3-7H2,1-2H3
InChIKey:
ZIMSRHJHTLIYPK-UHFFFAOYSA-N

Cite this record

CBID:280239 http://www.chembase.cn/molecule-280239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide
IUPAC Traditional name
N,N-diethyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide
Synonyms
N,N-diethyl-3,5-dihydroxy-3-(trifluoromethyl)pentanamide
MDL Number
MFCD09702249
PubChem SID
180665770
PubChem CID
16228889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87329 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.944518  H Acceptors
H Donor LogD (pH = 5.5) -0.14106749 
LogD (pH = 7.4) -0.14118966  Log P -0.14106585 
Molar Refractivity 56.3257 cm3 Polarizability 21.146152 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.484 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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