1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one

C20H29FO3 — CID 22037177

IUPAC1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one
SMILESCCOC(CC(C(=O)C1CCCCC1)c1ccccc1F)OCC
InChIInChI=1S/C20H29FO3/c1-3-23-19(24-4-2)14-17(16-12-8-9-13-18(16)21)20(22)15-10-6-5-7-11-15/h8-9,12-13,15,17,19H,3-7,10-11,14H2,1-2H3
InChIKeyYTLDQQBDQJGNSW-UHFFFAOYSA-N
MW336.45 g/mol
LogP4.85
Rot. Bonds9

About 1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one

1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one (PubChem CID 22037177) has the molecular formula C20H29FO3 and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one
PubChem CID22037177
Molecular FormulaC20H29FO3
Molecular Weight336.45 g/mol
Exact Mass336.21
IUPAC Name1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one
SMILESCCOC(CC(C(=O)C1CCCCC1)c1ccccc1F)OCC
InChIInChI=1S/C20H29FO3/c1-3-23-19(24-4-2)14-17(16-12-8-9-13-18(16)21)20(22)15-10-6-5-7-11-15/h8-9,12-13,15,17,19H,3-7,10-11,14H2,1-2H3
InChIKeyYTLDQQBDQJGNSW-UHFFFAOYSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one?
The IUPAC name of 1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one (CID 22037177) is 1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one?
The canonical SMILES for 1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one is CCOC(CC(C(=O)C1CCCCC1)c1ccccc1F)OCC.
What is the InChIKey of 1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one?
The InChIKey is YTLDQQBDQJGNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO3/c1-3-23-19(24-4-2)14-17(16-12-8-9-13-18(16)21)20(22)15-10-6-5-7-11-15/h8-9,12-13,15,17,19H,3-7,10-11,14H2,1-2H3.
What are the key properties of 1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one?
1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one has a molecular weight of 336.45 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4,4-diethoxy-2-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 22037177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).