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MFCD09702250 molecular structure
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(3S)-3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-4,4,4-trifluoro-3-hydroxybutanoic acid

ChemBase ID: 280240
Molecular Formular: C13H10F3NO5
Molecular Mass: 317.2174096
Monoisotopic Mass: 317.05110709
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2)C[C@](C(F)(F)F)(CC(=O)O)O
Canonical SMILES:
OC(=O)C[C@@](C(F)(F)F)(CN1C(=O)c2c(C1=O)cccc2)O
InChI:
InChI=1S/C13H10F3NO5/c14-13(15,16)12(22,5-9(18)19)6-17-10(20)7-3-1-2-4-8(7)11(17)21/h1-4,22H,5-6H2,(H,18,19)/t12-/m0/s1
InChIKey:
DWWWFCHWHXIPAH-LBPRGKRZSA-N

Cite this record

CBID:280240 http://www.chembase.cn/molecule-280240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-4,4,4-trifluoro-3-hydroxybutanoic acid
IUPAC Traditional name
(3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,4,4-trifluoro-3-hydroxybutanoic acid
Synonyms
(3S)-3-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-4,4,4-trifluoro-3-hydroxybutanoic acid
MDL Number
MFCD09702250
PubChem SID
180665771
PubChem CID
16228890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87330 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7918036  H Acceptors
H Donor LogD (pH = 5.5) -0.8294892 
LogD (pH = 7.4) -2.3856497  Log P 0.8806251 
Molar Refractivity 66.2977 cm3 Polarizability 24.260035 Å3
Polar Surface Area 94.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.544 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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