1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone

C10H9F3O4 — CID 88782304

IUPAC1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone
SMILESCCc1c(O)c(O)c(O)c(C(=O)C(F)F)c1F
InChIInChI=1S/C10H9F3O4/c1-2-3-5(11)4(8(16)10(12)13)7(15)9(17)6(3)14/h10,14-15,17H,2H2,1H3
InChIKeyLKIUCPLPEDFIJK-UHFFFAOYSA-N
MW250.17 g/mol
LogP1.95
Rot. Bonds3

About 1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone

1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone (PubChem CID 88782304) has the molecular formula C10H9F3O4 and a molecular weight of 250.17 g/mol. Its IUPAC name is 1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone
PubChem CID88782304
Molecular FormulaC10H9F3O4
Molecular Weight250.17 g/mol
Exact Mass250.05
IUPAC Name1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone
SMILESCCc1c(O)c(O)c(O)c(C(=O)C(F)F)c1F
InChIInChI=1S/C10H9F3O4/c1-2-3-5(11)4(8(16)10(12)13)7(15)9(17)6(3)14/h10,14-15,17H,2H2,1H3
InChIKeyLKIUCPLPEDFIJK-UHFFFAOYSA-N
XLogP1.95
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone?
The IUPAC name of 1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone (CID 88782304) is 1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone?
The canonical SMILES for 1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone is CCc1c(O)c(O)c(O)c(C(=O)C(F)F)c1F.
What is the InChIKey of 1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone?
The InChIKey is LKIUCPLPEDFIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4/c1-2-3-5(11)4(8(16)10(12)13)7(15)9(17)6(3)14/h10,14-15,17H,2H2,1H3.
What are the key properties of 1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone?
1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone has a molecular weight of 250.17 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-fluoro-4,5,6-trihydroxyphenyl)-2,2-difluoroethanone is sourced from PubChem (CID 88782304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).