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

C17H12F4O4 — CID 19588274

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 Name1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
PubChem CID19588274
Molecular FormulaC17H12F4O4
Molecular Weight356.27 g/mol
Exact Mass356.07
IUPAC Name1,3-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
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
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1-[3-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropan-1-one
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N-(3,3-difluoro-2-hydroxypropyl)-3-(difluoromethoxy)benzamide
CID 103769717
1-(difluoromethoxy)-3-prop-1-en-2-ylbenzene
CID 171472865
tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate
CID 104855076
2-(3-bromo-4-fluorophenyl)-1-[3-(difluoromethoxy)phenyl]ethanone
CID 115736473
N-[2-(chloromethyl)phenyl]-3-(difluoromethoxy)benzamide
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3-(difluoromethoxy)-N-(2,2-dimethoxyethyl)benzamide
CID 60653229

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).