3,5,5-trifluoro-1-phenylpentane-1,4-dione

C11H9F3O2 — CID 175401835

IUPAC3,5,5-trifluoro-1-phenylpentane-1,4-dione
SMILESO=C(CC(F)C(=O)C(F)F)c1ccccc1
InChIInChI=1S/C11H9F3O2/c12-8(10(16)11(13)14)6-9(15)7-4-2-1-3-5-7/h1-5,8,11H,6H2
InChIKeyIQWFZHVYKKKIAT-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.43
Rot. Bonds5

About 3,5,5-trifluoro-1-phenylpentane-1,4-dione

3,5,5-trifluoro-1-phenylpentane-1,4-dione (PubChem CID 175401835) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is 3,5,5-trifluoro-1-phenylpentane-1,4-dione.

Molecular Properties

Compound Name3,5,5-trifluoro-1-phenylpentane-1,4-dione
PubChem CID175401835
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name3,5,5-trifluoro-1-phenylpentane-1,4-dione
SMILESO=C(CC(F)C(=O)C(F)F)c1ccccc1
InChIInChI=1S/C11H9F3O2/c12-8(10(16)11(13)14)6-9(15)7-4-2-1-3-5-7/h1-5,8,11H,6H2
InChIKeyIQWFZHVYKKKIAT-UHFFFAOYSA-N
XLogP2.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
3,3-bis(methylamino)-1-phenylpropan-1-one
CID 175140827
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
3-(2-chlorophenyl)-3-fluoro-1-phenylpropan-1-one
CID 154714383
(3R)-1,3-diphenyl-3-(4-phenylphenyl)propan-1-one
CID 86338470
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-1-phenylpentan-1-one
CID 53255086
4-bromo-3-hydroxy-1-phenylbutan-1-one
CID 13032297
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trifluoro-1-phenylpentane-1,4-dione?
The IUPAC name of 3,5,5-trifluoro-1-phenylpentane-1,4-dione (CID 175401835) is 3,5,5-trifluoro-1-phenylpentane-1,4-dione.
What is the SMILES notation for 3,5,5-trifluoro-1-phenylpentane-1,4-dione?
The canonical SMILES for 3,5,5-trifluoro-1-phenylpentane-1,4-dione is O=C(CC(F)C(=O)C(F)F)c1ccccc1.
What is the InChIKey of 3,5,5-trifluoro-1-phenylpentane-1,4-dione?
The InChIKey is IQWFZHVYKKKIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c12-8(10(16)11(13)14)6-9(15)7-4-2-1-3-5-7/h1-5,8,11H,6H2.
What are the key properties of 3,5,5-trifluoro-1-phenylpentane-1,4-dione?
3,5,5-trifluoro-1-phenylpentane-1,4-dione has a molecular weight of 230.19 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trifluoro-1-phenylpentane-1,4-dione is sourced from PubChem (CID 175401835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).