4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C22H24FNO2 — CID 66684238

IUPAC4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3ncccc3C(C)F)C2=O)c(C)c1
InChIInChI=1S/C22H24FNO2/c1-12-8-13(2)20(14(3)9-12)21-19(25)11-16(22(21)26)10-18-17(15(4)23)6-5-7-24-18/h5-9,15-16,21H,10-11H2,1-4H3
InChIKeyCTSFCQHQIVRRTM-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.52
Rot. Bonds4

About 4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 66684238) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID66684238
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC Name4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3ncccc3C(C)F)C2=O)c(C)c1
InChIInChI=1S/C22H24FNO2/c1-12-8-13(2)20(14(3)9-12)21-19(25)11-16(22(21)26)10-18-17(15(4)23)6-5-7-24-18/h5-9,15-16,21H,10-11H2,1-4H3
InChIKeyCTSFCQHQIVRRTM-UHFFFAOYSA-N
XLogP4.52
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 66684238) is 4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(Cc3ncccc3C(C)F)C2=O)c(C)c1.
What is the InChIKey of 4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is CTSFCQHQIVRRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO2/c1-12-8-13(2)20(14(3)9-12)21-19(25)11-16(22(21)26)10-18-17(15(4)23)6-5-7-24-18/h5-9,15-16,21H,10-11H2,1-4H3.
What are the key properties of 4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 353.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-fluoroethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 66684238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).