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102145-82-4 molecular structure
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(3Z)-1,1,1-trifluoro-4-methoxypent-3-en-2-one

ChemBase ID: 230624
Molecular Formular: C6H7F3O2
Molecular Mass: 168.1137896
Monoisotopic Mass: 168.03981412
SMILES and InChIs

SMILES:
C(C(=O)/C=C(\OC)/C)(F)(F)F
Canonical SMILES:
CO/C(=C\C(=O)C(F)(F)F)/C
InChI:
InChI=1S/C6H7F3O2/c1-4(11-2)3-5(10)6(7,8)9/h3H,1-2H3/b4-3-
InChIKey:
XJNIYNVIHHABIV-ARJAWSKDSA-N

Cite this record

CBID:230624 http://www.chembase.cn/molecule-230624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3Z)-1,1,1-trifluoro-4-methoxypent-3-en-2-one
IUPAC Traditional name
(3Z)-1,1,1-trifluoro-4-methoxypent-3-en-2-one
Synonyms
1,1,1-Trifluoro-4-methoxy-pent-3-en-2-one
CAS Number
102145-82-4
MDL Number
MFCD09801999
PubChem SID
164286534
PubChem CID
5462729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03909 external link Add to cart Please log in.
Data Source Data ID
PubChem 5462729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5896558  LogD (pH = 7.4) 1.5896558 
Log P 1.5896558  Molar Refractivity 34.4007 cm3
Polarizability 11.940268 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.81 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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