1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one

C18H24F2O3 — CID 54214510

IUPAC1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one
SMILESCCC(=O)C(C)(C)C(OC1CCCCO1)c1ccc(F)cc1F
InChIInChI=1S/C18H24F2O3/c1-4-15(21)18(2,3)17(23-16-7-5-6-10-22-16)13-9-8-12(19)11-14(13)20/h8-9,11,16-17H,4-7,10H2,1-3H3
InChIKeyPYFDGBGOLSWSES-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.55
Rot. Bonds6

About 1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one

1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one (PubChem CID 54214510) has the molecular formula C18H24F2O3 and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one
PubChem CID54214510
Molecular FormulaC18H24F2O3
Molecular Weight326.38 g/mol
Exact Mass326.17
IUPAC Name1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one
SMILESCCC(=O)C(C)(C)C(OC1CCCCO1)c1ccc(F)cc1F
InChIInChI=1S/C18H24F2O3/c1-4-15(21)18(2,3)17(23-16-7-5-6-10-22-16)13-9-8-12(19)11-14(13)20/h8-9,11,16-17H,4-7,10H2,1-3H3
InChIKeyPYFDGBGOLSWSES-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one?
The IUPAC name of 1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one (CID 54214510) is 1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one is CCC(=O)C(C)(C)C(OC1CCCCO1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one?
The InChIKey is PYFDGBGOLSWSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O3/c1-4-15(21)18(2,3)17(23-16-7-5-6-10-22-16)13-9-8-12(19)11-14(13)20/h8-9,11,16-17H,4-7,10H2,1-3H3.
What are the key properties of 1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one?
1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one has a molecular weight of 326.38 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2,2-dimethyl-1-(oxan-2-yloxy)pentan-3-one is sourced from PubChem (CID 54214510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).