4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione

C13H8F8O3 — CID 12656487

IUPAC4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione
SMILESCOc1ccc(C(=O)C(C(=O)C(F)(F)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H8F8O3/c1-24-7-4-2-6(3-5-7)9(22)8(12(16,17)18)10(23)11(14,15)13(19,20)21/h2-5,8H,1H3
InChIKeyPIRRBZGTHAKRMZ-UHFFFAOYSA-N
MW364.19 g/mol
LogP3.82
Rot. Bonds5

About 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione

4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione (PubChem CID 12656487) has the molecular formula C13H8F8O3 and a molecular weight of 364.19 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione
PubChem CID12656487
Molecular FormulaC13H8F8O3
Molecular Weight364.19 g/mol
Exact Mass364.03
IUPAC Name4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione
SMILESCOc1ccc(C(=O)C(C(=O)C(F)(F)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H8F8O3/c1-24-7-4-2-6(3-5-7)9(22)8(12(16,17)18)10(23)11(14,15)13(19,20)21/h2-5,8H,1H3
InChIKeyPIRRBZGTHAKRMZ-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264
(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 101058066
2,2,3,3,3-pentafluoro-1-(6-methoxynaphthalen-2-yl)propan-1-one
CID 103750502
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2-(tert-butylamino)-3,3,3-trifluoro-1-(4-methoxyphenyl)propan-1-one
CID 162535953
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one
CID 101453823
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
CID 173420090
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635
2,2,3,3,3-pentafluoro-N-[2-(4-methoxyphenyl)-2-oxoethyl]propanamide
CID 584711

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione?
The IUPAC name of 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione (CID 12656487) is 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione?
The canonical SMILES for 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione is COc1ccc(C(=O)C(C(=O)C(F)(F)C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione?
The InChIKey is PIRRBZGTHAKRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F8O3/c1-24-7-4-2-6(3-5-7)9(22)8(12(16,17)18)10(23)11(14,15)13(19,20)21/h2-5,8H,1H3.
What are the key properties of 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione?
4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione has a molecular weight of 364.19 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-1-(4-methoxyphenyl)-2-(trifluoromethyl)pentane-1,3-dione is sourced from PubChem (CID 12656487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).