1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione

C15H14F2O4 — CID 54163175

IUPAC1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione
SMILESCCc1c(C(=O)CC(=O)C2CC2)ccc2c1OC(F)(F)O2
InChIInChI=1S/C15H14F2O4/c1-2-9-10(12(19)7-11(18)8-3-4-8)5-6-13-14(9)21-15(16,17)20-13/h5-6,8H,2-4,7H2,1H3
InChIKeyOPVLSANACUFIHK-UHFFFAOYSA-N
MW296.27 g/mol
LogP3.12
Rot. Bonds5

About 1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione

1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione (PubChem CID 54163175) has the molecular formula C15H14F2O4 and a molecular weight of 296.27 g/mol. Its IUPAC name is 1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione
PubChem CID54163175
Molecular FormulaC15H14F2O4
Molecular Weight296.27 g/mol
Exact Mass296.09
IUPAC Name1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione
SMILESCCc1c(C(=O)CC(=O)C2CC2)ccc2c1OC(F)(F)O2
InChIInChI=1S/C15H14F2O4/c1-2-9-10(12(19)7-11(18)8-3-4-8)5-6-13-14(9)21-15(16,17)20-13/h5-6,8H,2-4,7H2,1H3
InChIKeyOPVLSANACUFIHK-UHFFFAOYSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione with MolForge

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Related Compounds

methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate
CID 18989164
N,4-diethyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 167259987
methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate
CID 82665423
4,7-diethyl-2,2-difluoro-1,3-benzodioxole
CID 70835878
4-(2,2-difluoro-5-methyl-1,3-benzodioxol-4-yl)-2,2-difluoro-5-methyl-1,3-benzodioxole
CID 90686715
ethyl 5-amino-2,2-difluoro-1,3-benzodioxole-4-carboxylate
CID 167740632
1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione
CID 140992618
1-cyclopropyl-2-[ethyl(thiophen-2-ylmethyl)amino]ethanone
CID 63914335
N-[2-(3-cyclopropyl-3-oxopropanoyl)-5-methylsulfonylphenyl]-N-ethylmethanesulfonamide
CID 22621200
2-(2,2,5-trifluoro-1,3-benzodioxol-4-yl)ethanol
CID 10680418
(2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid
CID 134211411
2,2-difluoro-6-methyl-6,7-dihydrofuro[3,2-g][1,3]benzodioxole
CID 150669089

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione (CID 54163175) is 1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione is CCc1c(C(=O)CC(=O)C2CC2)ccc2c1OC(F)(F)O2.
What is the InChIKey of 1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione?
The InChIKey is OPVLSANACUFIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2O4/c1-2-9-10(12(19)7-11(18)8-3-4-8)5-6-13-14(9)21-15(16,17)20-13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione?
1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione has a molecular weight of 296.27 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(4-ethyl-2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,3-dione is sourced from PubChem (CID 54163175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).