2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid

C18H21FO2 — CID 24945156

IUPAC2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid
SMILESO=C(O)CC1(c2cccc(F)c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H21FO2/c19-16-3-1-2-13(9-16)18(10-17(20)21)14-5-11-4-12(7-14)8-15(18)6-11/h1-3,9,11-12,14-15H,4-8,10H2,(H,20,21)
InChIKeyWVDLXPCYCLQJDS-UHFFFAOYSA-N
MW288.36 g/mol
LogP3.99
Rot. Bonds3

About 2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid

2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid (PubChem CID 24945156) has the molecular formula C18H21FO2 and a molecular weight of 288.36 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid
PubChem CID24945156
Molecular FormulaC18H21FO2
Molecular Weight288.36 g/mol
Exact Mass288.15
IUPAC Name2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid
SMILESO=C(O)CC1(c2cccc(F)c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H21FO2/c19-16-3-1-2-13(9-16)18(10-17(20)21)14-5-11-4-12(7-14)8-15(18)6-11/h1-3,9,11-12,14-15H,4-8,10H2,(H,20,21)
InChIKeyWVDLXPCYCLQJDS-UHFFFAOYSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid (CID 24945156) is 2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid is O=C(O)CC1(c2cccc(F)c2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid?
The InChIKey is WVDLXPCYCLQJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO2/c19-16-3-1-2-13(9-16)18(10-17(20)21)14-5-11-4-12(7-14)8-15(18)6-11/h1-3,9,11-12,14-15H,4-8,10H2,(H,20,21).
What are the key properties of 2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid?
2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid has a molecular weight of 288.36 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-2-adamantyl]acetic acid is sourced from PubChem (CID 24945156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).