2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid

C19H23FO3 — CID 57392755

IUPAC2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid
SMILESCC1(O)C2CC3CC(C2)C(CC(=O)O)(c2ccc(F)cc2)C1C3
InChIInChI=1S/C19H23FO3/c1-18(23)13-6-11-7-14(9-13)19(10-17(21)22,16(18)8-11)12-2-4-15(20)5-3-12/h2-5,11,13-14,16,23H,6-10H2,1H3,(H,21,22)
InChIKeyTXNHIVWODGVELE-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.36
Rot. Bonds3

About 2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid

2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid (PubChem CID 57392755) has the molecular formula C19H23FO3 and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid
PubChem CID57392755
Molecular FormulaC19H23FO3
Molecular Weight318.39 g/mol
Exact Mass318.16
IUPAC Name2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid
SMILESCC1(O)C2CC3CC(C2)C(CC(=O)O)(c2ccc(F)cc2)C1C3
InChIInChI=1S/C19H23FO3/c1-18(23)13-6-11-7-14(9-13)19(10-17(21)22,16(18)8-11)12-2-4-15(20)5-3-12/h2-5,11,13-14,16,23H,6-10H2,1H3,(H,21,22)
InChIKeyTXNHIVWODGVELE-UHFFFAOYSA-N
XLogP3.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid (CID 57392755) is 2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid is CC1(O)C2CC3CC(C2)C(CC(=O)O)(c2ccc(F)cc2)C1C3.
What is the InChIKey of 2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid?
The InChIKey is TXNHIVWODGVELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FO3/c1-18(23)13-6-11-7-14(9-13)19(10-17(21)22,16(18)8-11)12-2-4-15(20)5-3-12/h2-5,11,13-14,16,23H,6-10H2,1H3,(H,21,22).
What are the key properties of 2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid?
2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid has a molecular weight of 318.39 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid is sourced from PubChem (CID 57392755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).