2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate

C13H18BrF5O5 — CID 122498779

About 2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate

2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate (PubChem CID 122498779) has the molecular formula C13H18BrF5O5 and a molecular weight of 429.18 g/mol. Its IUPAC name is 2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: 2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate
• PubChem CID: 122498779
• Molecular Formula: C13H18BrF5O5
• Molecular Weight: 429.18 g/mol
• Exact Mass: 428.03
• IUPAC Name: 2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate
• SMILES: CC(C)(Br)C(=O)OCC(C)(CO)C(=O)OCC(F)(F)CC(F)(F)F
• InChI: InChI=1S/C13H18BrF5O5/c1-10(2,14)8(21)23-6-11(3,5-20)9(22)24-7-12(15,16)4-13(17,18)19/h20H,4-7H2,1-3H3
• InChIKey: UHMXHDULNVIJLD-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.18
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate?

The IUPAC name of 2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate (CID 122498779) is 2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate.

What is the SMILES notation for 2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate?

The canonical SMILES for 2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate is CC(C)(Br)C(=O)OCC(C)(CO)C(=O)OCC(F)(F)CC(F)(F)F.

What is the InChIKey of 2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate?

The InChIKey is UHMXHDULNVIJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF5O5/c1-10(2,14)8(21)23-6-11(3,5-20)9(22)24-7-12(15,16)4-13(17,18)19/h20H,4-7H2,1-3H3.

What are the key properties of 2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate?

2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate has a molecular weight of 429.18 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 122498779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).