4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one

C15H13F5O3 — CID 132937787

IUPAC4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCC(C)OC1=C(c2ccccc2)C(=O)C1(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F5O3/c1-8(2)23-12-10(9-6-4-3-5-7-9)11(21)13(12,22)14(16,17)15(18,19)20/h3-8,22H,1-2H3
InChIKeyGERFREWHMGXUSY-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.33
Rot. Bonds4

About 4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one

4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 132937787) has the molecular formula C15H13F5O3 and a molecular weight of 336.26 g/mol. Its IUPAC name is 4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID132937787
Molecular FormulaC15H13F5O3
Molecular Weight336.26 g/mol
Exact Mass336.08
IUPAC Name4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCC(C)OC1=C(c2ccccc2)C(=O)C1(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F5O3/c1-8(2)23-12-10(9-6-4-3-5-7-9)11(21)13(12,22)14(16,17)15(18,19)20/h3-8,22H,1-2H3
InChIKeyGERFREWHMGXUSY-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10061911
4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one
CID 132515194
4-hydroxy-4-[3-[methyl(naphthalen-1-yl)amino]prop-1-ynyl]-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10621573
2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione
CID 135004291
3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrole-2,5-dione
CID 151983215
ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
CID 91380826
3-hydroxy-4-phenyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110581253
[(1S,4S,5S)-7-oxo-4-phenyl-2-propan-2-yloxy-1-(trifluoromethyl)-3-bicyclo[3.2.0]hept-2-enyl] acetate
CID 132507517
4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755
methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate
CID 98040440
3-amino-2-fluoro-2-phenylbutanoic acid
CID 67114338
3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 66276514

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one (CID 132937787) is 4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one is CC(C)OC1=C(c2ccccc2)C(=O)C1(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is GERFREWHMGXUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5O3/c1-8(2)23-12-10(9-6-4-3-5-7-9)11(21)13(12,22)14(16,17)15(18,19)20/h3-8,22H,1-2H3.
What are the key properties of 4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one?
4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 336.26 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 132937787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).