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MFCD09971686 molecular structure
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6,6,6-trifluoro-5-(methylamino)-2-(phenylformamido)hexanoic acid hydrochloride

ChemBase ID: 280236
Molecular Formular: C14H18ClF3N2O3
Molecular Mass: 354.7525296
Monoisotopic Mass: 354.09580479
SMILES and InChIs

SMILES:
C(C(CCC(NC(=O)c1ccccc1)C(=O)O)NC)(F)(F)F.Cl
Canonical SMILES:
CNC(C(F)(F)F)CCC(C(=O)O)NC(=O)c1ccccc1.Cl
InChI:
InChI=1S/C14H17F3N2O3.ClH/c1-18-11(14(15,16)17)8-7-10(13(21)22)19-12(20)9-5-3-2-4-6-9;/h2-6,10-11,18H,7-8H2,1H3,(H,19,20)(H,21,22);1H
InChIKey:
LKIZNMGLSBHOAG-UHFFFAOYSA-N

Cite this record

CBID:280236 http://www.chembase.cn/molecule-280236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,6,6-trifluoro-5-(methylamino)-2-(phenylformamido)hexanoic acid hydrochloride
IUPAC Traditional name
6,6,6-trifluoro-5-(methylamino)-2-(phenylformamido)hexanoic acid hydrochloride
Synonyms
2-(benzoylamino)-6,6,6-trifluoro-5-(methylamino)hexanoic acid hydrochloride
MDL Number
MFCD09971686
PubChem SID
180665767
PubChem CID
43810836

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87326 external link Add to cart Please log in.
Data Source Data ID
PubChem 43810836 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.650704  H Acceptors
H Donor LogD (pH = 5.5) -0.02345319 
LogD (pH = 7.4) -1.3349917  Log P 0.20869802 
Molar Refractivity 73.2177 cm3 Polarizability 27.51731 Å3
Polar Surface Area 78.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.417 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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