1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone

C21H27FO2 — CID 123713237

IUPAC1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone
SMILESCCc1cc(C(C)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27FO2/c1-3-17-7-18(13(2)23)19(22)8-20(17)24-12-21-9-14-4-15(10-21)6-16(5-14)11-21/h7-8,14-16H,3-6,9-12H2,1-2H3
InChIKeyDEHZWTKDRQDSMV-UHFFFAOYSA-N
MW330.44 g/mol
LogP5.19
Rot. Bonds5

About 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone

1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone (PubChem CID 123713237) has the molecular formula C21H27FO2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone
PubChem CID123713237
Molecular FormulaC21H27FO2
Molecular Weight330.44 g/mol
Exact Mass330.20
IUPAC Name1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone
SMILESCCc1cc(C(C)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27FO2/c1-3-17-7-18(13(2)23)19(22)8-20(17)24-12-21-9-14-4-15(10-21)6-16(5-14)11-21/h7-8,14-16H,3-6,9-12H2,1-2H3
InChIKeyDEHZWTKDRQDSMV-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.44
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone?
The IUPAC name of 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone (CID 123713237) is 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone is CCc1cc(C(C)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone?
The InChIKey is DEHZWTKDRQDSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO2/c1-3-17-7-18(13(2)23)19(22)8-20(17)24-12-21-9-14-4-15(10-21)6-16(5-14)11-21/h7-8,14-16H,3-6,9-12H2,1-2H3.
What are the key properties of 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone?
1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone has a molecular weight of 330.44 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone is sourced from PubChem (CID 123713237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).