2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid

C18H20BrFO2 — CID 24945322

IUPAC2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid
SMILESO=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(Br)(C3)C2
InChIInChI=1S/C18H20BrFO2/c19-17-7-11-5-13(8-17)18(10-16(21)22,14(6-11)9-17)12-1-3-15(20)4-2-12/h1-4,11,13-14H,5-10H2,(H,21,22)
InChIKeyIAXRDZPKGLAONF-UHFFFAOYSA-N
MW367.26 g/mol
LogP4.51
Rot. Bonds3

About 2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid

2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid (PubChem CID 24945322) has the molecular formula C18H20BrFO2 and a molecular weight of 367.26 g/mol. Its IUPAC name is 2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid
PubChem CID24945322
Molecular FormulaC18H20BrFO2
Molecular Weight367.26 g/mol
Exact Mass366.06
IUPAC Name2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid
SMILESO=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(Br)(C3)C2
InChIInChI=1S/C18H20BrFO2/c19-17-7-11-5-13(8-17)18(10-16(21)22,14(6-11)9-17)12-1-3-15(20)4-2-12/h1-4,11,13-14H,5-10H2,(H,21,22)
InChIKeyIAXRDZPKGLAONF-UHFFFAOYSA-N
XLogP4.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
The IUPAC name of 2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid (CID 24945322) is 2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
The canonical SMILES for 2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid is O=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(Br)(C3)C2.
What is the InChIKey of 2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
The InChIKey is IAXRDZPKGLAONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFO2/c19-17-7-11-5-13(8-17)18(10-16(21)22,14(6-11)9-17)12-1-3-15(20)4-2-12/h1-4,11,13-14H,5-10H2,(H,21,22).
What are the key properties of 2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid has a molecular weight of 367.26 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid is sourced from PubChem (CID 24945322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).