1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one

C16H20F2O3 — CID 24727860

IUPAC1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one
SMILESCC1(C)COC(CCCC(=O)c2cccc(F)c2F)OC1
InChIInChI=1S/C16H20F2O3/c1-16(2)9-20-14(21-10-16)8-4-7-13(19)11-5-3-6-12(17)15(11)18/h3,5-6,14H,4,7-10H2,1-2H3
InChIKeyZDBOKPZVNMMYEG-UHFFFAOYSA-N
MW298.33 g/mol
LogP3.72
Rot. Bonds5

About 1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one

1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one (PubChem CID 24727860) has the molecular formula C16H20F2O3 and a molecular weight of 298.33 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one
PubChem CID24727860
Molecular FormulaC16H20F2O3
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one
SMILESCC1(C)COC(CCCC(=O)c2cccc(F)c2F)OC1
InChIInChI=1S/C16H20F2O3/c1-16(2)9-20-14(21-10-16)8-4-7-13(19)11-5-3-6-12(17)15(11)18/h3,5-6,14H,4,7-10H2,1-2H3
InChIKeyZDBOKPZVNMMYEG-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one
CID 24727954
1-(2,3-difluorophenyl)-4-(oxolan-2-yl)butan-1-one
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1-(2,3-difluorophenyl)-5,5,5-trifluoropentan-1-one
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1-(2,3-difluorophenyl)propan-1-one;ethane
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1-(2,3-difluorophenyl)-3-ethylpentan-1-one
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6-amino-1-(2,3-difluorophenyl)-4-methylhexan-1-one
CID 116581531
2-amino-1-(2,3-difluorophenyl)ethanone;hydrochloride
CID 122360971
1-(2-amino-3-fluorophenyl)hexan-1-one
CID 116597714
2-(1-aminocyclopentyl)-1-(2,3-difluorophenyl)ethanone
CID 116578623
1-(2,3-difluorophenyl)-2-(3,5-dimethylphenyl)ethanone
CID 63989422
(2,3-difluorophenyl)-(2,2-dimethylcyclopentyl)methanone
CID 107186982
1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 114059454

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one?
The IUPAC name of 1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one (CID 24727860) is 1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one.
What is the SMILES notation for 1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one?
The canonical SMILES for 1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one is CC1(C)COC(CCCC(=O)c2cccc(F)c2F)OC1.
What is the InChIKey of 1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one?
The InChIKey is ZDBOKPZVNMMYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O3/c1-16(2)9-20-14(21-10-16)8-4-7-13(19)11-5-3-6-12(17)15(11)18/h3,5-6,14H,4,7-10H2,1-2H3.
What are the key properties of 1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one?
1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one has a molecular weight of 298.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-4-(5,5-dimethyl-1,3-dioxan-2-yl)butan-1-one is sourced from PubChem (CID 24727860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).