[(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate

C9H13F3O4 — CID 102093056

IUPAC[(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate
SMILESCC(=O)OCC[C@@H](COC(C)=O)C(F)(F)F
InChIInChI=1S/C9H13F3O4/c1-6(13)15-4-3-8(9(10,11)12)5-16-7(2)14/h8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyPGORFVGFOODJAP-QMMMGPOBSA-N
MW242.19 g/mol
LogP1.68
Rot. Bonds5

About [(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate

[(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate (PubChem CID 102093056) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is [(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate.

Molecular Properties

Compound Name[(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate
PubChem CID102093056
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Name[(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate
SMILESCC(=O)OCC[C@@H](COC(C)=O)C(F)(F)F
InChIInChI=1S/C9H13F3O4/c1-6(13)15-4-3-8(9(10,11)12)5-16-7(2)14/h8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyPGORFVGFOODJAP-QMMMGPOBSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5,6,6,6-tetrafluoro-3-(trifluoromethyl)hexyl] acetate
CID 89380857
3-methylbutyl acetate;oxophosphanium
CID 159706016
2-methylpropyl acetate;hydrate
CID 86585368
2,5-dimethylhexyl acetate
CID 90020662
[4-hydroxy-3-(hydroxymethyl)butyl] acetate
CID 87761693
(4,5,5,5-tetrafluoro-2-methylpentyl) acetate
CID 89380851
3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748426
(5-acetyloxy-4-hydroxypentyl) acetate
CID 74929582
heptane;3-methylbutyl acetate
CID 89407384
2-(2-methylpropoxy)ethyl acetate
CID 520944
(8-acetyloxy-4,4,6,6-tetrafluorooctyl) acetate
CID 118257803
(3-fluoro-2-hydroxypropyl) acetate
CID 130125053

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate?
The IUPAC name of [(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate (CID 102093056) is [(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate.
What is the SMILES notation for [(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate?
The canonical SMILES for [(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate is CC(=O)OCC[C@@H](COC(C)=O)C(F)(F)F.
What is the InChIKey of [(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate?
The InChIKey is PGORFVGFOODJAP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13F3O4/c1-6(13)15-4-3-8(9(10,11)12)5-16-7(2)14/h8H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of [(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate?
[(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate has a molecular weight of 242.19 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate is sourced from PubChem (CID 102093056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).