1-(2-fluorophenyl)octane-1,3-dione

C14H17FO2 — CID 43138821

IUPAC1-(2-fluorophenyl)octane-1,3-dione
SMILESCCCCCC(=O)CC(=O)c1ccccc1F
InChIInChI=1S/C14H17FO2/c1-2-3-4-7-11(16)10-14(17)12-8-5-6-9-13(12)15/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyBQRAYLOZYVINEK-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.55
Rot. Bonds7

About 1-(2-fluorophenyl)octane-1,3-dione

1-(2-fluorophenyl)octane-1,3-dione (PubChem CID 43138821) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-(2-fluorophenyl)octane-1,3-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)octane-1,3-dione
PubChem CID43138821
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name1-(2-fluorophenyl)octane-1,3-dione
SMILESCCCCCC(=O)CC(=O)c1ccccc1F
InChIInChI=1S/C14H17FO2/c1-2-3-4-7-11(16)10-14(17)12-8-5-6-9-13(12)15/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyBQRAYLOZYVINEK-UHFFFAOYSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.55
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)octane-1,3-dione
CID 43321124
1-(2-fluorophenyl)pentane-1,3-dione
CID 28896114
N-butyl-4-(2-fluorophenyl)-4-oxobutanamide
CID 110406683
1-(2-amino-3-fluorophenyl)hexan-1-one
CID 116597714
1-(2-fluorophenyl)butane-1,3-dione
CID 15169784
1-(2-fluorophenyl)octan-2-one
CID 62620630
N-(2-fluorophenyl)hexanamide
CID 3481165
1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
CID 101015760
1-(2-fluorophenyl)-2-pentylsulfinylethanone
CID 107765698
1-(2,4-dichlorophenyl)decane-1,3-dione
CID 43321487
3-[butyl(ethyl)amino]-1-(2-fluorophenyl)propan-1-one
CID 62618359
2,3-difluoro-N-pentylbenzamide
CID 62649821

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)octane-1,3-dione?
The IUPAC name of 1-(2-fluorophenyl)octane-1,3-dione (CID 43138821) is 1-(2-fluorophenyl)octane-1,3-dione.
What is the SMILES notation for 1-(2-fluorophenyl)octane-1,3-dione?
The canonical SMILES for 1-(2-fluorophenyl)octane-1,3-dione is CCCCCC(=O)CC(=O)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)octane-1,3-dione?
The InChIKey is BQRAYLOZYVINEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2/c1-2-3-4-7-11(16)10-14(17)12-8-5-6-9-13(12)15/h5-6,8-9H,2-4,7,10H2,1H3.
What are the key properties of 1-(2-fluorophenyl)octane-1,3-dione?
1-(2-fluorophenyl)octane-1,3-dione has a molecular weight of 236.29 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)octane-1,3-dione is sourced from PubChem (CID 43138821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).