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80992-93-4 molecular structure
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(3Z)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one

ChemBase ID: 180252
Molecular Formular: C11H9F3O
Molecular Mass: 214.1837696
Monoisotopic Mass: 214.06054957
SMILES and InChIs

SMILES:
C(c1ccc(/C=C\C(=O)C)cc1)(F)(F)F
Canonical SMILES:
CC(=O)/C=C\c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C11H9F3O/c1-8(15)2-3-9-4-6-10(7-5-9)11(12,13)14/h2-7H,1H3/b3-2-
InChIKey:
PHVQEHOBDSECPV-IHWYPQMZSA-N

Cite this record

CBID:180252 http://www.chembase.cn/molecule-180252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3Z)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
IUPAC Traditional name
(3Z)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
Synonyms
(Z)-4-(4-(trifluoromethyl)phenyl)but-3-en-2-one
CAS Number
80992-93-4
PubChem SID
164236162
PubChem CID
5375569

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
CHH20568 external link Add to cart Please log in.
Data Source Data ID
PubChem 5375569 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.683828  H Acceptors
H Donor LogD (pH = 5.5) 3.3435602 
LogD (pH = 7.4) 3.3435602  Log P 3.3435602 
Molar Refractivity 52.5847 cm3 Polarizability 18.675491 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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