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MFCD09702242 molecular structure
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6,6,6-trifluoro-5-hydroxy-2-(phenylformamido)hexanoic acid

ChemBase ID: 280231
Molecular Formular: C13H14F3NO4
Molecular Mass: 305.2497696
Monoisotopic Mass: 305.08749259
SMILES and InChIs

SMILES:
C(C(CCC(NC(=O)c1ccccc1)C(=O)O)O)(F)(F)F
Canonical SMILES:
OC(=O)C(NC(=O)c1ccccc1)CCC(C(F)(F)F)O
InChI:
InChI=1S/C13H14F3NO4/c14-13(15,16)10(18)7-6-9(12(20)21)17-11(19)8-4-2-1-3-5-8/h1-5,9-10,18H,6-7H2,(H,17,19)(H,20,21)
InChIKey:
JSBGFGISEDFDKJ-UHFFFAOYSA-N

Cite this record

CBID:280231 http://www.chembase.cn/molecule-280231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,6,6-trifluoro-5-hydroxy-2-(phenylformamido)hexanoic acid
IUPAC Traditional name
6,6,6-trifluoro-5-hydroxy-2-(phenylformamido)hexanoic acid
Synonyms
2-(benzoylamino)-6,6,6-trifluoro-5-hydroxyhexanoic acid
MDL Number
MFCD09702242
PubChem SID
180665762
PubChem CID
16228883

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87321 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228883 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.757879  H Acceptors
H Donor LogD (pH = 5.5) -0.1033121 
LogD (pH = 7.4) -1.6416832  Log P 1.6395855 
Molar Refractivity 66.7856 cm3 Polarizability 24.916828 Å3
Polar Surface Area 86.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.607 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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