(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate

C17H23FINO2 — CID 170392992

IUPAC(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate
SMILESCN1C(C)(C)CC(OC(=O)c2cc(I)ccc2F)CC1(C)C
InChIInChI=1S/C17H23FINO2/c1-16(2)9-12(10-17(3,4)20(16)5)22-15(21)13-8-11(19)6-7-14(13)18/h6-8,12H,9-10H2,1-5H3
InChIKeyGXZHGQNLADAPOF-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.24
Rot. Bonds2

About (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate

(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate (PubChem CID 170392992) has the molecular formula C17H23FINO2 and a molecular weight of 419.28 g/mol. Its IUPAC name is (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate.

Molecular Properties

Compound Name(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate
PubChem CID170392992
Molecular FormulaC17H23FINO2
Molecular Weight419.28 g/mol
Exact Mass419.08
IUPAC Name(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate
SMILESCN1C(C)(C)CC(OC(=O)c2cc(I)ccc2F)CC1(C)C
InChIInChI=1S/C17H23FINO2/c1-16(2)9-12(10-17(3,4)20(16)5)22-15(21)13-8-11(19)6-7-14(13)18/h6-8,12H,9-10H2,1-5H3
InChIKeyGXZHGQNLADAPOF-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate?
The IUPAC name of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate (CID 170392992) is (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate.
What is the SMILES notation for (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate?
The canonical SMILES for (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate is CN1C(C)(C)CC(OC(=O)c2cc(I)ccc2F)CC1(C)C.
What is the InChIKey of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate?
The InChIKey is GXZHGQNLADAPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FINO2/c1-16(2)9-12(10-17(3,4)20(16)5)22-15(21)13-8-11(19)6-7-14(13)18/h6-8,12H,9-10H2,1-5H3.
What are the key properties of (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate?
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate has a molecular weight of 419.28 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate is sourced from PubChem (CID 170392992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).