2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid

C17H21FO3 — CID 57394414

IUPAC2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid
SMILESO=C(O)CC1(c2ccc(F)cc2)C2CCCC1CC(O)C2
InChIInChI=1S/C17H21FO3/c18-14-6-4-11(5-7-14)17(10-16(20)21)12-2-1-3-13(17)9-15(19)8-12/h4-7,12-13,15,19H,1-3,8-10H2,(H,20,21)
InChIKeyIWHFKGHTOJXPKP-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.11
Rot. Bonds3

About 2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid

2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid (PubChem CID 57394414) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid.

Molecular Properties

Compound Name2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid
PubChem CID57394414
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid
SMILESO=C(O)CC1(c2ccc(F)cc2)C2CCCC1CC(O)C2
InChIInChI=1S/C17H21FO3/c18-14-6-4-11(5-7-14)17(10-16(20)21)12-2-1-3-13(17)9-15(19)8-12/h4-7,12-13,15,19H,1-3,8-10H2,(H,20,21)
InChIKeyIWHFKGHTOJXPKP-UHFFFAOYSA-N
XLogP3.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid?
The IUPAC name of 2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid (CID 57394414) is 2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid.
What is the SMILES notation for 2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid?
The canonical SMILES for 2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid is O=C(O)CC1(c2ccc(F)cc2)C2CCCC1CC(O)C2.
What is the InChIKey of 2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid?
The InChIKey is IWHFKGHTOJXPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3/c18-14-6-4-11(5-7-14)17(10-16(20)21)12-2-1-3-13(17)9-15(19)8-12/h4-7,12-13,15,19H,1-3,8-10H2,(H,20,21).
What are the key properties of 2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid?
2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid has a molecular weight of 292.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid is sourced from PubChem (CID 57394414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).