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MFCD08691386 molecular structure
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3-amino-1,1,1-trifluoro-5-methylhexan-2-one

ChemBase ID: 280044
Molecular Formular: C7H12F3NO
Molecular Mass: 183.1714896
Monoisotopic Mass: 183.08709867
SMILES and InChIs

SMILES:
C(=O)(C(F)(F)F)C(CC(C)C)N
Canonical SMILES:
NC(C(=O)C(F)(F)F)CC(C)C
InChI:
InChI=1S/C7H12F3NO/c1-4(2)3-5(11)6(12)7(8,9)10/h4-5H,3,11H2,1-2H3
InChIKey:
NCFDPYIGPNZWPD-UHFFFAOYSA-N

Cite this record

CBID:280044 http://www.chembase.cn/molecule-280044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1,1,1-trifluoro-5-methylhexan-2-one
IUPAC Traditional name
3-amino-1,1,1-trifluoro-5-methylhexan-2-one
Synonyms
3-amino-1,1,1-trifluoro-5-methylhexan-2-one
MDL Number
MFCD08691386
PubChem SID
180665575
PubChem CID
16228652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87081 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228652 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.530071  H Acceptors
H Donor LogD (pH = 5.5) -0.11498822 
LogD (pH = 7.4) 1.5720956  Log P 2.137353 
Molar Refractivity 38.7322 cm3 Polarizability 14.669251 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.532 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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