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MFCD09702245 molecular structure
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methyl 6,6-difluoro-5-hydroxy-2-(phenylformamido)hexanoate

ChemBase ID: 280235
Molecular Formular: C14H17F2NO4
Molecular Mass: 301.2858864
Monoisotopic Mass: 301.11256447
SMILES and InChIs

SMILES:
C(=O)(NC(C(=O)OC)CCC(C(F)F)O)c1ccccc1
Canonical SMILES:
COC(=O)C(NC(=O)c1ccccc1)CCC(C(F)F)O
InChI:
InChI=1S/C14H17F2NO4/c1-21-14(20)10(7-8-11(18)12(15)16)17-13(19)9-5-3-2-4-6-9/h2-6,10-12,18H,7-8H2,1H3,(H,17,19)
InChIKey:
HBCBQHHIBOKVNG-UHFFFAOYSA-N

Cite this record

CBID:280235 http://www.chembase.cn/molecule-280235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6,6-difluoro-5-hydroxy-2-(phenylformamido)hexanoate
IUPAC Traditional name
methyl 6,6-difluoro-5-hydroxy-2-(phenylformamido)hexanoate
Synonyms
methyl 2-(benzoylamino)-6,6-difluoro-5-hydroxyhexanoate
MDL Number
MFCD09702245
PubChem SID
180665766
PubChem CID
16228886

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87325 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.752461  H Acceptors
H Donor LogD (pH = 5.5) 1.2967188 
LogD (pH = 7.4) 1.2967172  Log P 1.2967191 
Molar Refractivity 70.665 cm3 Polarizability 27.059988 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.598 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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