2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid

C20H23FO3 — CID 59337200

IUPAC2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid
SMILESCC(=O)C1C2CC3CC1CC(C2)C3(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C20H23FO3/c1-11(22)19-12-6-15-8-13(19)9-16(7-12)20(15,10-18(23)24)14-2-4-17(21)5-3-14/h2-5,12-13,15-16,19H,6-10H2,1H3,(H,23,24)
InChIKeyWIDAFSACMIZXCO-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.81
Rot. Bonds4

About 2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid

2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid (PubChem CID 59337200) has the molecular formula C20H23FO3 and a molecular weight of 330.40 g/mol. Its IUPAC name is 2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid
PubChem CID59337200
Molecular FormulaC20H23FO3
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid
SMILESCC(=O)C1C2CC3CC1CC(C2)C3(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C20H23FO3/c1-11(22)19-12-6-15-8-13(19)9-16(7-12)20(15,10-18(23)24)14-2-4-17(21)5-3-14/h2-5,12-13,15-16,19H,6-10H2,1H3,(H,23,24)
InChIKeyWIDAFSACMIZXCO-UHFFFAOYSA-N
XLogP3.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
The IUPAC name of 2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid (CID 59337200) is 2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
The canonical SMILES for 2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid is CC(=O)C1C2CC3CC1CC(C2)C3(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
The InChIKey is WIDAFSACMIZXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO3/c1-11(22)19-12-6-15-8-13(19)9-16(7-12)20(15,10-18(23)24)14-2-4-17(21)5-3-14/h2-5,12-13,15-16,19H,6-10H2,1H3,(H,23,24).
What are the key properties of 2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid has a molecular weight of 330.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid is sourced from PubChem (CID 59337200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).