2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid

C21H24F7NO4 — CID 57161216

IUPAC2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid
SMILESCC(C)C1(C(=O)O)C(C)NC(CF)C(C)(C(=O)O)C1c1c(F)cccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C21H24F7NO4/c1-9(2)19(17(32)33)10(3)29-13(8-22)18(4,16(30)31)15(19)14-11(6-5-7-12(14)23)20(24,25)21(26,27)28/h5-7,9-10,13,15,29H,8H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyVFCHTJWUDDHUEO-UHFFFAOYSA-N
MW487.41 g/mol
LogP4.71
Rot. Bonds6

About 2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid

2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid (PubChem CID 57161216) has the molecular formula C21H24F7NO4 and a molecular weight of 487.41 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid
PubChem CID57161216
Molecular FormulaC21H24F7NO4
Molecular Weight487.41 g/mol
Exact Mass487.16
IUPAC Name2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid
SMILESCC(C)C1(C(=O)O)C(C)NC(CF)C(C)(C(=O)O)C1c1c(F)cccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C21H24F7NO4/c1-9(2)19(17(32)33)10(3)29-13(8-22)18(4,16(30)31)15(19)14-11(6-5-7-12(14)23)20(24,25)21(26,27)28/h5-7,9-10,13,15,29H,8H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyVFCHTJWUDDHUEO-UHFFFAOYSA-N
XLogP4.71
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 54.71
H-Bond Donors ≤ 53
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-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The IUPAC name of 2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid (CID 57161216) is 2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The canonical SMILES for 2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid is CC(C)C1(C(=O)O)C(C)NC(CF)C(C)(C(=O)O)C1c1c(F)cccc1C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid?
The InChIKey is VFCHTJWUDDHUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F7NO4/c1-9(2)19(17(32)33)10(3)29-13(8-22)18(4,16(30)31)15(19)14-11(6-5-7-12(14)23)20(24,25)21(26,27)28/h5-7,9-10,13,15,29H,8H2,1-4H3,(H,30,31)(H,32,33).
What are the key properties of 2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid?
2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid has a molecular weight of 487.41 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-[2-fluoro-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,6-dimethyl-5-propan-2-ylpiperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 57161216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).