5-(4-fluorophenyl)cyclohexane-1,3-dione

C12H11FO2 — CID 730136

IUPAC5-(4-fluorophenyl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(F)cc2)C1
InChIInChI=1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
InChIKeyLBTLJACXBCUFEF-UHFFFAOYSA-N
MW206.22 g/mol
LogP2.23
Rot. Bonds1

About 5-(4-fluorophenyl)cyclohexane-1,3-dione

5-(4-fluorophenyl)cyclohexane-1,3-dione (PubChem CID 730136) has the molecular formula C12H11FO2 and a molecular weight of 206.22 g/mol. Its IUPAC name is 5-(4-fluorophenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)cyclohexane-1,3-dione
PubChem CID730136
Molecular FormulaC12H11FO2
Molecular Weight206.22 g/mol
Exact Mass206.07
IUPAC Name5-(4-fluorophenyl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(F)cc2)C1
InChIInChI=1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
InChIKeyLBTLJACXBCUFEF-UHFFFAOYSA-N
XLogP2.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 52.23
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

cis-(5S,6R)-5,6-bis(4-fluorophenyl)cycloheptane-1,3-dione
CID 102257485
5-(4-cyclopropylphenyl)cyclohexane-1,3-dione
CID 81339773
5-(4-aminophenyl)cyclohexane-1,3-dione
CID 51063687
3-(4-fluorophenyl)cyclobutan-1-one;methyl formate
CID 175301276
5-(4-phenylphenyl)cyclohexane-1,3-dione
CID 53427253
5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione
CID 81442201
5-(1H-pyrrol-3-yl)cyclohexane-1,3-dione
CID 89089611
1-fluoro-4-[4-(4-fluorophenyl)cyclohexyl]benzene
CID 122631633
5-(3,4-dichlorophenyl)cyclohexane-1,3-dione
CID 599126
5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione
CID 70907522
ethane;4-(4-fluorophenyl)cyclohexan-1-one;molecular hydrogen
CID 142101023
3-(4-fluorophenyl)azetidine
CID 55250938

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(4-fluorophenyl)cyclohexane-1,3-dione (CID 730136) is 5-(4-fluorophenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(4-fluorophenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(4-fluorophenyl)cyclohexane-1,3-dione is O=C1CC(=O)CC(c2ccc(F)cc2)C1.
What is the InChIKey of 5-(4-fluorophenyl)cyclohexane-1,3-dione?
The InChIKey is LBTLJACXBCUFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2.
What are the key properties of 5-(4-fluorophenyl)cyclohexane-1,3-dione?
5-(4-fluorophenyl)cyclohexane-1,3-dione has a molecular weight of 206.22 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 730136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).