2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid

C19H17F3O4 — CID 67050489

IUPAC2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)C(CC(F)(F)F)C(=O)OC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C19H17F3O4/c20-19(21,22)12-15(17(23)24)18(25)26-16(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,23,24)
InChIKeyJYBDQYRQLURGJV-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.17
Rot. Bonds7

About 2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid

2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid (PubChem CID 67050489) has the molecular formula C19H17F3O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid
PubChem CID67050489
Molecular FormulaC19H17F3O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Name2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)C(CC(F)(F)F)C(=O)OC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C19H17F3O4/c20-19(21,22)12-15(17(23)24)18(25)26-16(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,23,24)
InChIKeyJYBDQYRQLURGJV-UHFFFAOYSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid (CID 67050489) is 2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid is O=C(O)C(CC(F)(F)F)C(=O)OC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid?
The InChIKey is JYBDQYRQLURGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O4/c20-19(21,22)12-15(17(23)24)18(25)26-16(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,23,24).
What are the key properties of 2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid?
2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid has a molecular weight of 366.34 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diphenylethoxycarbonyl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 67050489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).