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

C10H9FO2 — CID 15169784

IUPAC1-(2-fluorophenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccccc1F
InChIInChI=1S/C10H9FO2/c1-7(12)6-10(13)8-4-2-3-5-9(8)11/h2-5H,6H2,1H3
InChIKeyQAATXOWVMCBFEC-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.99
Rot. Bonds3

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

1-(2-fluorophenyl)butane-1,3-dione (PubChem CID 15169784) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is 1-(2-fluorophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)butane-1,3-dione
PubChem CID15169784
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Name1-(2-fluorophenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccccc1F
InChIInChI=1S/C10H9FO2/c1-7(12)6-10(13)8-4-2-3-5-9(8)11/h2-5H,6H2,1H3
InChIKeyQAATXOWVMCBFEC-UHFFFAOYSA-N
XLogP1.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)pentane-1,3-dione
CID 28896114
1-(2-acetylphenyl)butane-1,3-dione
CID 56993982
4-(2-fluorophenyl)-2,4-dioxobutanoic acid
CID 23090222
1-(2,6-difluorophenyl)butane-1,3-dione
CID 43089596
1-(2-fluorophenyl)-4,4-dimethoxybutane-1,3-dione
CID 62744150
1-[2-(methylamino)phenyl]butane-1,3-dione
CID 23343456
1-(2-fluorophenyl)octane-1,3-dione
CID 43138821
3-amino-1-(2-fluorophenyl)butan-1-one
CID 81462850
N-butyl-4-(2-fluorophenyl)-4-oxobutanamide
CID 110406683
1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-one
CID 130901661
ethane;2-fluorobenzoic acid
CID 91182768
ethane;2-fluoro-N-methylbenzamide
CID 178102327

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)butane-1,3-dione?
The IUPAC name of 1-(2-fluorophenyl)butane-1,3-dione (CID 15169784) is 1-(2-fluorophenyl)butane-1,3-dione.
What is the SMILES notation for 1-(2-fluorophenyl)butane-1,3-dione?
The canonical SMILES for 1-(2-fluorophenyl)butane-1,3-dione is CC(=O)CC(=O)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)butane-1,3-dione?
The InChIKey is QAATXOWVMCBFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2/c1-7(12)6-10(13)8-4-2-3-5-9(8)11/h2-5H,6H2,1H3.
What are the key properties of 1-(2-fluorophenyl)butane-1,3-dione?
1-(2-fluorophenyl)butane-1,3-dione has a molecular weight of 180.18 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)butane-1,3-dione is sourced from PubChem (CID 15169784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).