1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione

Name: 1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₁₂F₄O₄ — CID 19588274

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione

SMILESO=C(CC(=O)c1cccc(OC(F)F)c1)c1cccc(OC(F)F)c1

InChIInChI=1S/C17H12F4O4/c18-16(19)24-12-5-1-3-10(7-12)14(22)9-15(23)11-4-2-6-13(8-11)25-17(20)21/h1-8,16-17H,9H2

InChIKeyAJRXXBHEZIHUQS-UHFFFAOYSA-N

MW356.27 g/mol

LogP4.35

Rot. Bonds8

About 1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione

1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione (PubChem CID 19588274) has the molecular formula C₁₇H₁₂F₄O₄ and a molecular weight of 356.27 g/mol. Its IUPAC name is 1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name	1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
PubChem CID	19588274
Molecular Formula	C₁₇H₁₂F₄O₄
Molecular Weight	356.27 g/mol
Exact Mass	356.07
IUPAC Name	1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
SMILES	O=C(CC(=O)c1cccc(OC(F)F)c1)c1cccc(OC(F)F)c1
InChI	InChI=1S/C17H12F4O4/c18-16(19)24-12-5-1-3-10(7-12)14(22)9-15(23)11-4-2-6-13(8-11)25-17(20)21/h1-8,16-17H,9H2
InChIKey	AJRXXBHEZIHUQS-UHFFFAOYSA-N
XLogP	4.35
TPSA	52.60 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.27
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione?

The IUPAC name of 1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione (CID 19588274) is 1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione.

What is the SMILES notation for 1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione?

The canonical SMILES for 1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione is O=C(CC(=O)c1cccc(OC(F)F)c1)c1cccc(OC(F)F)c1.

What is the InChIKey of 1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione?

The InChIKey is AJRXXBHEZIHUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4O4/c18-16(19)24-12-5-1-3-10(7-12)14(22)9-15(23)11-4-2-6-13(8-11)25-17(20)21/h1-8,16-17H,9H2.

What are the key properties of 1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione?

1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione has a molecular weight of 356.27 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione is sourced from PubChem (CID 19588274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 19588274 — identifiers, structure, computed properties (public domain)

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