1-(2,4-difluorophenyl)-4-ethyloctan-2-one

C16H22F2O — CID 64558686

IUPAC1-(2,4-difluorophenyl)-4-ethyloctan-2-one
SMILESCCCCC(CC)CC(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C16H22F2O/c1-3-5-6-12(4-2)9-15(19)10-13-7-8-14(17)11-16(13)18/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyPXQVHCINWZGRFP-UHFFFAOYSA-N
MW268.35 g/mol
LogP4.68
Rot. Bonds8

About 1-(2,4-difluorophenyl)-4-ethyloctan-2-one

1-(2,4-difluorophenyl)-4-ethyloctan-2-one (PubChem CID 64558686) has the molecular formula C16H22F2O and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-ethyloctan-2-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-ethyloctan-2-one
PubChem CID64558686
Molecular FormulaC16H22F2O
Molecular Weight268.35 g/mol
Exact Mass268.16
IUPAC Name1-(2,4-difluorophenyl)-4-ethyloctan-2-one
SMILESCCCCC(CC)CC(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C16H22F2O/c1-3-5-6-12(4-2)9-15(19)10-13-7-8-14(17)11-16(13)18/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyPXQVHCINWZGRFP-UHFFFAOYSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-4-ethyloctan-2-one?
The IUPAC name of 1-(2,4-difluorophenyl)-4-ethyloctan-2-one (CID 64558686) is 1-(2,4-difluorophenyl)-4-ethyloctan-2-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-ethyloctan-2-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-ethyloctan-2-one is CCCCC(CC)CC(=O)Cc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-ethyloctan-2-one?
The InChIKey is PXQVHCINWZGRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O/c1-3-5-6-12(4-2)9-15(19)10-13-7-8-14(17)11-16(13)18/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-4-ethyloctan-2-one?
1-(2,4-difluorophenyl)-4-ethyloctan-2-one has a molecular weight of 268.35 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-ethyloctan-2-one is sourced from PubChem (CID 64558686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).