1-(4-fluorophenyl)-2-methylpentane-1,4-dione

C12H13FO2 — CID 64720461

IUPAC1-(4-fluorophenyl)-2-methylpentane-1,4-dione
SMILESCC(=O)CC(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO2/c1-8(7-9(2)14)12(15)10-3-5-11(13)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyWZBBVJMPFFZLET-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.62
Rot. Bonds4

About 1-(4-fluorophenyl)-2-methylpentane-1,4-dione

1-(4-fluorophenyl)-2-methylpentane-1,4-dione (PubChem CID 64720461) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-methylpentane-1,4-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-methylpentane-1,4-dione
PubChem CID64720461
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name1-(4-fluorophenyl)-2-methylpentane-1,4-dione
SMILESCC(=O)CC(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO2/c1-8(7-9(2)14)12(15)10-3-5-11(13)6-4-10/h3-6,8H,7H2,1-2H3
InChIKeyWZBBVJMPFFZLET-UHFFFAOYSA-N
XLogP2.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-2-pyridin-4-ylpentane-1,4-dione
CID 59932568
2-tert-butylsulfinyl-1-(4-fluorophenyl)propan-1-one
CID 64638472
1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione
CID 66480813
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
1-(3-bromo-4-chlorophenyl)-2-methylpentane-1,4-dione
CID 83230723
(4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-one
CID 93049323
1-(4-fluorophenyl)-2-methylpropan-1-one;sulfur dioxide
CID 158795498
4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one
CID 165032071
2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione
CID 141384133
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323
[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium
CID 6940475

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-methylpentane-1,4-dione?
The IUPAC name of 1-(4-fluorophenyl)-2-methylpentane-1,4-dione (CID 64720461) is 1-(4-fluorophenyl)-2-methylpentane-1,4-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-2-methylpentane-1,4-dione?
The canonical SMILES for 1-(4-fluorophenyl)-2-methylpentane-1,4-dione is CC(=O)CC(C)C(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-methylpentane-1,4-dione?
The InChIKey is WZBBVJMPFFZLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2/c1-8(7-9(2)14)12(15)10-3-5-11(13)6-4-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-methylpentane-1,4-dione?
1-(4-fluorophenyl)-2-methylpentane-1,4-dione has a molecular weight of 208.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-methylpentane-1,4-dione is sourced from PubChem (CID 64720461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).