2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid

C22H21F6NO3 — CID 118118942

IUPAC2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)cc2)cc1F
InChIInChI=1S/C22H21F6NO3/c23-19-11-16(3-6-18(19)20(30)31)15-1-4-17(5-2-15)32-12-14-7-9-29(10-8-14)13-21(24,25)22(26,27)28/h1-6,11,14H,7-10,12-13H2,(H,30,31)
InChIKeyBDQHVJXOFGBCOY-UHFFFAOYSA-N
MW461.40 g/mol
LogP5.48
Rot. Bonds7

About 2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid

2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid (PubChem CID 118118942) has the molecular formula C22H21F6NO3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid
PubChem CID118118942
Molecular FormulaC22H21F6NO3
Molecular Weight461.40 g/mol
Exact Mass461.14
IUPAC Name2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)cc2)cc1F
InChIInChI=1S/C22H21F6NO3/c23-19-11-16(3-6-18(19)20(30)31)15-1-4-17(5-2-15)32-12-14-7-9-29(10-8-14)13-21(24,25)22(26,27)28/h1-6,11,14H,7-10,12-13H2,(H,30,31)
InChIKeyBDQHVJXOFGBCOY-UHFFFAOYSA-N
XLogP5.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid (CID 118118942) is 2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(OCC3CCN(CC(F)(F)C(F)(F)F)CC3)cc2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid?
The InChIKey is BDQHVJXOFGBCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO3/c23-19-11-16(3-6-18(19)20(30)31)15-1-4-17(5-2-15)32-12-14-7-9-29(10-8-14)13-21(24,25)22(26,27)28/h1-6,11,14H,7-10,12-13H2,(H,30,31).
What are the key properties of 2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid?
2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid has a molecular weight of 461.40 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 118118942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).