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

C18H20F2O2 — CID 24944725

IUPAC2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid
SMILESO=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C18H20F2O2/c19-15-3-1-12(2-4-15)18(10-16(21)22)13-5-11-6-14(18)9-17(20,7-11)8-13/h1-4,11,13-14H,5-10H2,(H,21,22)
InChIKeyOBFCPAXGZCEUPX-UHFFFAOYSA-N
MW306.35 g/mol
LogP4.09
Rot. Bonds3

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

2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid (PubChem CID 24944725) has the molecular formula C18H20F2O2 and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid
PubChem CID24944725
Molecular FormulaC18H20F2O2
Molecular Weight306.35 g/mol
Exact Mass306.14
IUPAC Name2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid
SMILESO=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(F)(C3)C2
InChIInChI=1S/C18H20F2O2/c19-15-3-1-12(2-4-15)18(10-16(21)22)13-5-11-6-14(18)9-17(20,7-11)8-13/h1-4,11,13-14H,5-10H2,(H,21,22)
InChIKeyOBFCPAXGZCEUPX-UHFFFAOYSA-N
XLogP4.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid (CID 24944725) is 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid is O=C(O)CC1(c2ccc(F)cc2)C2CC3CC1CC(F)(C3)C2.
What is the InChIKey of 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
The InChIKey is OBFCPAXGZCEUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2O2/c19-15-3-1-12(2-4-15)18(10-16(21)22)13-5-11-6-14(18)9-17(20,7-11)8-13/h1-4,11,13-14H,5-10H2,(H,21,22).
What are the key properties of 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid?
2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid has a molecular weight of 306.35 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]acetic acid is sourced from PubChem (CID 24944725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).