(E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid

C9H12F2INO2 — CID 134533995

IUPAC(E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C1CN(I)CC(F)(F)C1)C(=O)O
InChIInChI=1S/C9H12F2INO2/c1-6(8(14)15)2-7-3-9(10,11)5-13(12)4-7/h2,7H,3-5H2,1H3,(H,14,15)/b6-2+
InChIKeyQJABQCYHRNNZQZ-QHHAFSJGSA-N
MW331.10 g/mol
LogP2.32
Rot. Bonds2

About (E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid

(E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid (PubChem CID 134533995) has the molecular formula C9H12F2INO2 and a molecular weight of 331.10 g/mol. Its IUPAC name is (E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid
PubChem CID134533995
Molecular FormulaC9H12F2INO2
Molecular Weight331.10 g/mol
Exact Mass330.99
IUPAC Name(E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C1CN(I)CC(F)(F)C1)C(=O)O
InChIInChI=1S/C9H12F2INO2/c1-6(8(14)15)2-7-3-9(10,11)5-13(12)4-7/h2,7H,3-5H2,1H3,(H,14,15)/b6-2+
InChIKeyQJABQCYHRNNZQZ-QHHAFSJGSA-N
XLogP2.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.10
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid (CID 134533995) is (E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid is C/C(=C\C1CN(I)CC(F)(F)C1)C(=O)O.
What is the InChIKey of (E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is QJABQCYHRNNZQZ-QHHAFSJGSA-N. The full InChI is InChI=1S/C9H12F2INO2/c1-6(8(14)15)2-7-3-9(10,11)5-13(12)4-7/h2,7H,3-5H2,1H3,(H,14,15)/b6-2+.
What are the key properties of (E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid?
(E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid has a molecular weight of 331.10 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5,5-difluoro-1-iodopiperidin-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 134533995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).