3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid

C19H23FO2 — CID 57401469

IUPAC3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid
SMILESO=C(O)CCC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H23FO2/c20-17-3-1-14(2-4-17)19(6-5-18(21)22)15-8-12-7-13(10-15)11-16(19)9-12/h1-4,12-13,15-16H,5-11H2,(H,21,22)
InChIKeyKDVLEVKTUICHSJ-UHFFFAOYSA-N
MW302.39 g/mol
LogP4.38
Rot. Bonds4

About 3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid

3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid (PubChem CID 57401469) has the molecular formula C19H23FO2 and a molecular weight of 302.39 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid
PubChem CID57401469
Molecular FormulaC19H23FO2
Molecular Weight302.39 g/mol
Exact Mass302.17
IUPAC Name3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid
SMILESO=C(O)CCC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H23FO2/c20-17-3-1-14(2-4-17)19(6-5-18(21)22)15-8-12-7-13(10-15)11-16(19)9-12/h1-4,12-13,15-16H,5-11H2,(H,21,22)
InChIKeyKDVLEVKTUICHSJ-UHFFFAOYSA-N
XLogP4.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid 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 3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid (CID 57401469) is 3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid is O=C(O)CCC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid?
The InChIKey is KDVLEVKTUICHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FO2/c20-17-3-1-14(2-4-17)19(6-5-18(21)22)15-8-12-7-13(10-15)11-16(19)9-12/h1-4,12-13,15-16H,5-11H2,(H,21,22).
What are the key properties of 3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid?
3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid has a molecular weight of 302.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-2-adamantyl]propanoic acid is sourced from PubChem (CID 57401469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).