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

C19H32BrF3O4 — CID 91691872

IUPAC1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-nonyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OC(CBr)C(F)(F)F
InChIInChI=1S/C19H32BrF3O4/c1-4-7-8-9-10-11-12-13-26-16(24)18(5-2,6-3)17(25)27-15(14-20)19(21,22)23/h15H,4-14H2,1-3H3
InChIKeyOIIGMPVTPDFKGL-UHFFFAOYSA-N
MW461.36 g/mol
LogP5.96
Rot. Bonds14

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

1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-nonyl 2,2-diethylpropanedioate (PubChem CID 91691872) has the molecular formula C19H32BrF3O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-nonyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-nonyl 2,2-diethylpropanedioate
PubChem CID91691872
Molecular FormulaC19H32BrF3O4
Molecular Weight461.36 g/mol
Exact Mass460.14
IUPAC Name1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-nonyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OC(CBr)C(F)(F)F
InChIInChI=1S/C19H32BrF3O4/c1-4-7-8-9-10-11-12-13-26-16(24)18(5-2,6-3)17(25)27-15(14-20)19(21,22)23/h15H,4-14H2,1-3H3
InChIKeyOIIGMPVTPDFKGL-UHFFFAOYSA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 55.96
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-nonyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-nonyl 2,2-diethylpropanedioate (CID 91691872) is 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-nonyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-nonyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-nonyl 2,2-diethylpropanedioate is CCCCCCCCCOC(=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-nonyl 2,2-diethylpropanedioate?
The InChIKey is OIIGMPVTPDFKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BrF3O4/c1-4-7-8-9-10-11-12-13-26-16(24)18(5-2,6-3)17(25)27-15(14-20)19(21,22)23/h15H,4-14H2,1-3H3.
What are the key properties of 1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-nonyl 2,2-diethylpropanedioate?
1-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 3-O-nonyl 2,2-diethylpropanedioate has a molecular weight of 461.36 g/mol, XLogP of 5.96, 14 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-nonyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91691872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).