1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one

C15H14F6O2 — CID 89308675

IUPAC1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1ccc(O)c(C(C)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C15H14F6O2/c1-8(2)12(23)7-9-4-5-11(22)10(6-9)13(3,14(16,17)18)15(19,20)21/h4-6,22H,1,7H2,2-3H3
InChIKeyAMFOYTOAIXCSNR-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.46
Rot. Bonds4

About 1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one

1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one (PubChem CID 89308675) has the molecular formula C15H14F6O2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one
PubChem CID89308675
Molecular FormulaC15H14F6O2
Molecular Weight340.26 g/mol
Exact Mass340.09
IUPAC Name1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1ccc(O)c(C(C)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C15H14F6O2/c1-8(2)12(23)7-9-4-5-11(22)10(6-9)13(3,14(16,17)18)15(19,20)21/h4-6,22H,1,7H2,2-3H3
InChIKeyAMFOYTOAIXCSNR-UHFFFAOYSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one?
The IUPAC name of 1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one (CID 89308675) is 1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one?
The canonical SMILES for 1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one is C=C(C)C(=O)Cc1ccc(O)c(C(C)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one?
The InChIKey is AMFOYTOAIXCSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6O2/c1-8(2)12(23)7-9-4-5-11(22)10(6-9)13(3,14(16,17)18)15(19,20)21/h4-6,22H,1,7H2,2-3H3.
What are the key properties of 1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one?
1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one has a molecular weight of 340.26 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-4-hydroxyphenyl]-3-methylbut-3-en-2-one is sourced from PubChem (CID 89308675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).