propan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate

C7H11F3O3 — CID 10313549

IUPACpropan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate
SMILESCC(C)OC(=O)CC(O)C(F)(F)F
InChIInChI=1S/C7H11F3O3/c1-4(2)13-6(12)3-5(11)7(8,9)10/h4-5,11H,3H2,1-2H3
InChIKeyQESVONPBAOMUNG-UHFFFAOYSA-N
MW200.16 g/mol
LogP1.25
Rot. Bonds3

About propan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate

propan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate (PubChem CID 10313549) has the molecular formula C7H11F3O3 and a molecular weight of 200.16 g/mol. Its IUPAC name is propan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate.

Molecular Properties

Compound Namepropan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate
PubChem CID10313549
Molecular FormulaC7H11F3O3
Molecular Weight200.16 g/mol
Exact Mass200.07
IUPAC Namepropan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate
SMILESCC(C)OC(=O)CC(O)C(F)(F)F
InChIInChI=1S/C7H11F3O3/c1-4(2)13-6(12)3-5(11)7(8,9)10/h4-5,11H,3H2,1-2H3
InChIKeyQESVONPBAOMUNG-UHFFFAOYSA-N
XLogP1.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate?
The IUPAC name of propan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate (CID 10313549) is propan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate.
What is the SMILES notation for propan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate?
The canonical SMILES for propan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate is CC(C)OC(=O)CC(O)C(F)(F)F.
What is the InChIKey of propan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate?
The InChIKey is QESVONPBAOMUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3/c1-4(2)13-6(12)3-5(11)7(8,9)10/h4-5,11H,3H2,1-2H3.
What are the key properties of propan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate?
propan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate has a molecular weight of 200.16 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,4,4-trifluoro-3-hydroxybutanoate is sourced from PubChem (CID 10313549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).