1-(4-fluorophenyl)butane-2,3-dione

C10H9FO2 — CID 83696223

IUPAC1-(4-fluorophenyl)butane-2,3-dione
SMILESCC(=O)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C10H9FO2/c1-7(12)10(13)6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChIKeyNRXWVKWTGXTHSS-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.53
Rot. Bonds3

About 1-(4-fluorophenyl)butane-2,3-dione

1-(4-fluorophenyl)butane-2,3-dione (PubChem CID 83696223) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is 1-(4-fluorophenyl)butane-2,3-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)butane-2,3-dione
PubChem CID83696223
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Name1-(4-fluorophenyl)butane-2,3-dione
SMILESCC(=O)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C10H9FO2/c1-7(12)10(13)6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChIKeyNRXWVKWTGXTHSS-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(hydroxymethoxy)phenyl]butane-2,3-dione
CID 141216254
1-(4-fluorophenyl)pentane-2,4-dione
CID 57447744
(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
CID 58271791
1-fluoro-4-(2-methylprop-2-enyl)benzene
CID 10954713
(Z)-3-[(4-fluorophenyl)methyl]-4-(methylideneamino)but-3-en-2-one
CID 91072181
(NZ)-N-[1-(4-fluorophenyl)propan-2-ylidene]hydroxylamine
CID 91620735
1-(4-fluorophenyl)-3-(methylamino)propan-2-one
CID 83636230
5,5,5-trifluoro-1-(4-fluorophenyl)pentan-2-one
CID 64565924
1-(4-fluorophenyl)but-3-en-2-one
CID 21099291
(4-fluorophenyl)methyl acetate
CID 14793785
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
1-ethylsulfanyl-3-(4-fluorophenyl)propan-2-one
CID 43802012

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)butane-2,3-dione?
The IUPAC name of 1-(4-fluorophenyl)butane-2,3-dione (CID 83696223) is 1-(4-fluorophenyl)butane-2,3-dione.
What is the SMILES notation for 1-(4-fluorophenyl)butane-2,3-dione?
The canonical SMILES for 1-(4-fluorophenyl)butane-2,3-dione is CC(=O)C(=O)Cc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)butane-2,3-dione?
The InChIKey is NRXWVKWTGXTHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2/c1-7(12)10(13)6-8-2-4-9(11)5-3-8/h2-5H,6H2,1H3.
What are the key properties of 1-(4-fluorophenyl)butane-2,3-dione?
1-(4-fluorophenyl)butane-2,3-dione has a molecular weight of 180.18 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)butane-2,3-dione is sourced from PubChem (CID 83696223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).