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MFCD09702255 molecular structure
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(3E)-1-amino-4-methoxy-2-(trifluoromethyl)pent-3-en-2-ol

ChemBase ID: 280246
Molecular Formular: C7H12F3NO2
Molecular Mass: 199.1708896
Monoisotopic Mass: 199.08201329
SMILES and InChIs

SMILES:
C(C(F)(F)F)(/C=C(/OC)\C)(O)CN
Canonical SMILES:
NCC(C(F)(F)F)(/C=C(/OC)\C)O
InChI:
InChI=1S/C7H12F3NO2/c1-5(13-2)3-6(12,4-11)7(8,9)10/h3,12H,4,11H2,1-2H3/b5-3+
InChIKey:
GAJWFMJTENFWFS-HWKANZROSA-N

Cite this record

CBID:280246 http://www.chembase.cn/molecule-280246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-1-amino-4-methoxy-2-(trifluoromethyl)pent-3-en-2-ol
IUPAC Traditional name
(3E)-1-amino-4-methoxy-2-(trifluoromethyl)pent-3-en-2-ol
Synonyms
2-(aminomethyl)-1,1,1-trifluoro-4-methoxypent-3-en-2-ol
MDL Number
MFCD09702255
PubChem SID
180665777
PubChem CID
16228893

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87336 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228893 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.921375  H Acceptors
H Donor LogD (pH = 5.5) -3.0145357 
LogD (pH = 7.4) -1.9260235  Log P -0.5155711 
Molar Refractivity 42.9317 cm3 Polarizability 15.725967 Å3
Polar Surface Area 55.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.208 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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