2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione

C17H17FN2O2 — CID 46180250

IUPAC2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione
SMILESCC1(Cn2cnc(-c3ccc(F)cc3)c2)C(=O)CCCC1=O
InChIInChI=1S/C17H17FN2O2/c1-17(15(21)3-2-4-16(17)22)10-20-9-14(19-11-20)12-5-7-13(18)8-6-12/h5-9,11H,2-4,10H2,1H3
InChIKeyLNPRNFHVCINWNF-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.02
Rot. Bonds3

About 2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione

2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione (PubChem CID 46180250) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione
PubChem CID46180250
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione
SMILESCC1(Cn2cnc(-c3ccc(F)cc3)c2)C(=O)CCCC1=O
InChIInChI=1S/C17H17FN2O2/c1-17(15(21)3-2-4-16(17)22)10-20-9-14(19-11-20)12-5-7-13(18)8-6-12/h5-9,11H,2-4,10H2,1H3
InChIKeyLNPRNFHVCINWNF-UHFFFAOYSA-N
XLogP3.02
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione?
The IUPAC name of 2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione (CID 46180250) is 2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione?
The canonical SMILES for 2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione is CC1(Cn2cnc(-c3ccc(F)cc3)c2)C(=O)CCCC1=O.
What is the InChIKey of 2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione?
The InChIKey is LNPRNFHVCINWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-17(15(21)3-2-4-16(17)22)10-20-9-14(19-11-20)12-5-7-13(18)8-6-12/h5-9,11H,2-4,10H2,1H3.
What are the key properties of 2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione?
2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione has a molecular weight of 300.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)imidazol-1-yl]methyl]-2-methylcyclohexane-1,3-dione is sourced from PubChem (CID 46180250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).