(4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate

C11H11F3O4 — CID 4582108

IUPAC(4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate
SMILESO=C(OCC(O)C(O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H11F3O4/c12-11(13,14)9(16)8(15)6-18-10(17)7-4-2-1-3-5-7/h1-5,8-9,15-16H,6H2
InChIKeyZDAQIAIYZWPGTC-UHFFFAOYSA-N
MW264.20 g/mol
LogP1.13
Rot. Bonds4

About (4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate

(4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate (PubChem CID 4582108) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is (4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate.

Molecular Properties

Compound Name(4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate
PubChem CID4582108
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Name(4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate
SMILESO=C(OCC(O)C(O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H11F3O4/c12-11(13,14)9(16)8(15)6-18-10(17)7-4-2-1-3-5-7/h1-5,8-9,15-16H,6H2
InChIKeyZDAQIAIYZWPGTC-UHFFFAOYSA-N
XLogP1.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate?
The IUPAC name of (4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate (CID 4582108) is (4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate.
What is the SMILES notation for (4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate?
The canonical SMILES for (4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate is O=C(OCC(O)C(O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate?
The InChIKey is ZDAQIAIYZWPGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4/c12-11(13,14)9(16)8(15)6-18-10(17)7-4-2-1-3-5-7/h1-5,8-9,15-16H,6H2.
What are the key properties of (4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate?
(4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate has a molecular weight of 264.20 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-2,3-dihydroxybutyl) benzoate is sourced from PubChem (CID 4582108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).