1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate

C16H26BrF3O4 — CID 91692065

IUPAC1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)OC(CBr)C(F)(F)F
InChIInChI=1S/C16H26BrF3O4/c1-4-7-8-9-10-23-13(21)15(5-2,6-3)14(22)24-12(11-17)16(18,19)20/h12H,4-11H2,1-3H3
InChIKeyUHXGBDATXMOSQN-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.79
Rot. Bonds11

About 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate

1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate (PubChem CID 91692065) has the molecular formula C16H26BrF3O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate
PubChem CID91692065
Molecular FormulaC16H26BrF3O4
Molecular Weight419.28 g/mol
Exact Mass418.10
IUPAC Name1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)OC(CBr)C(F)(F)F
InChIInChI=1S/C16H26BrF3O4/c1-4-7-8-9-10-23-13(21)15(5-2,6-3)14(22)24-12(11-17)16(18,19)20/h12H,4-11H2,1-3H3
InChIKeyUHXGBDATXMOSQN-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate (CID 91692065) is 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate is CCCCCCOC(=O)C(CC)(CC)C(=O)OC(CBr)C(F)(F)F.
What is the InChIKey of 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate?
The InChIKey is UHXGBDATXMOSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrF3O4/c1-4-7-8-9-10-23-13(21)15(5-2,6-3)14(22)24-12(11-17)16(18,19)20/h12H,4-11H2,1-3H3.
What are the key properties of 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate?
1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate has a molecular weight of 419.28 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-hexyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91692065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).