(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one

C11H6F6O2 — CID 26596819

IUPAC(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESO=C(/C=C(\O)c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C11H6F6O2/c12-10(13,14)7-3-1-6(2-4-7)8(18)5-9(19)11(15,16)17/h1-5,18H/b8-5-
InChIKeyBWDIEXIIVZHWQP-YVMONPNESA-N
MW284.16 g/mol
LogP3.74
Rot. Bonds2

About (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one

(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 26596819) has the molecular formula C11H6F6O2 and a molecular weight of 284.16 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID26596819
Molecular FormulaC11H6F6O2
Molecular Weight284.16 g/mol
Exact Mass284.03
IUPAC Name(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESO=C(/C=C(\O)c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C11H6F6O2/c12-10(13,14)7-3-1-6(2-4-7)8(18)5-9(19)11(15,16)17/h1-5,18H/b8-5-
InChIKeyBWDIEXIIVZHWQP-YVMONPNESA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
CID 67503108
(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 7147483
(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 40572669
1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one
CID 781038
(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 82093337
(Z)-1-chloro-1,1-difluoro-4-(4-fluorophenyl)-4-hydroxybut-3-en-2-one
CID 7147433
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 141194647
(Z)-4-(2-chloro-4-pyridinyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 25258346
CID 161391832
CID 161391832

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one (CID 26596819) is (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one is O=C(/C=C(\O)c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is BWDIEXIIVZHWQP-YVMONPNESA-N. The full InChI is InChI=1S/C11H6F6O2/c12-10(13,14)7-3-1-6(2-4-7)8(18)5-9(19)11(15,16)17/h1-5,18H/b8-5-.
What are the key properties of (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one?
(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 284.16 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 26596819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).