1-(2,4-difluorophenyl)octane-1,3-dione

C14H16F2O2 — CID 43321124

IUPAC1-(2,4-difluorophenyl)octane-1,3-dione
SMILESCCCCCC(=O)CC(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H16F2O2/c1-2-3-4-5-11(17)9-14(18)12-7-6-10(15)8-13(12)16/h6-8H,2-5,9H2,1H3
InChIKeyRCNDBDYWLOFRFT-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.69
Rot. Bonds7

About 1-(2,4-difluorophenyl)octane-1,3-dione

1-(2,4-difluorophenyl)octane-1,3-dione (PubChem CID 43321124) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)octane-1,3-dione.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)octane-1,3-dione
PubChem CID43321124
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name1-(2,4-difluorophenyl)octane-1,3-dione
SMILESCCCCCC(=O)CC(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H16F2O2/c1-2-3-4-5-11(17)9-14(18)12-7-6-10(15)8-13(12)16/h6-8H,2-5,9H2,1H3
InChIKeyRCNDBDYWLOFRFT-UHFFFAOYSA-N
XLogP3.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734
1-(2-fluorophenyl)octane-1,3-dione
CID 43138821
1-(2,4-dichlorophenyl)decane-1,3-dione
CID 43321487
N-(2,4-difluorophenyl)hexanamide
CID 3484261
1-(2,4-difluorophenyl)-2-hexoxyethanone
CID 43800649
1-(2,5-difluorophenyl)dodecan-1-one
CID 65448171
1-(4-fluoro-2-methylphenyl)hexan-1-one
CID 71197787
1-(2,4-dimethylphenyl)decane-1,3-dione
CID 43321493
1-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540
1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione
CID 63319815
1-(2,4-difluorophenyl)-2-(ethylamino)ethanone
CID 82282170
N-(2-acetyl-5-fluorophenyl)hexanamide
CID 134838047

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)octane-1,3-dione?
The IUPAC name of 1-(2,4-difluorophenyl)octane-1,3-dione (CID 43321124) is 1-(2,4-difluorophenyl)octane-1,3-dione.
What is the SMILES notation for 1-(2,4-difluorophenyl)octane-1,3-dione?
The canonical SMILES for 1-(2,4-difluorophenyl)octane-1,3-dione is CCCCCC(=O)CC(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)octane-1,3-dione?
The InChIKey is RCNDBDYWLOFRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-2-3-4-5-11(17)9-14(18)12-7-6-10(15)8-13(12)16/h6-8H,2-5,9H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)octane-1,3-dione?
1-(2,4-difluorophenyl)octane-1,3-dione has a molecular weight of 254.28 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)octane-1,3-dione is sourced from PubChem (CID 43321124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).