(1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate

C5H6F4O3 — CID 162617394

IUPAC(1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate
SMILESCC(=O)OC(C(O)F)C(F)(F)F
InChIInChI=1S/C5H6F4O3/c1-2(10)12-3(4(6)11)5(7,8)9/h3-4,11H,1H3
InChIKeyDOMAJYYYKNZWHG-UHFFFAOYSA-N
MW190.09 g/mol
LogP0.77
Rot. Bonds2

About (1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate

(1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate (PubChem CID 162617394) has the molecular formula C5H6F4O3 and a molecular weight of 190.09 g/mol. Its IUPAC name is (1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate.

Molecular Properties

Compound Name(1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate
PubChem CID162617394
Molecular FormulaC5H6F4O3
Molecular Weight190.09 g/mol
Exact Mass190.03
IUPAC Name(1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate
SMILESCC(=O)OC(C(O)F)C(F)(F)F
InChIInChI=1S/C5H6F4O3/c1-2(10)12-3(4(6)11)5(7,8)9/h3-4,11H,1H3
InChIKeyDOMAJYYYKNZWHG-UHFFFAOYSA-N
XLogP0.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.09
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
(1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate
CID 102359227
3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279
(3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate
CID 151246638
(1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate
CID 58963600
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
3-fluorobutan-2-yl acetate
CID 15210783
tert-butyl acetate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 157252983
(1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate
CID 19366626
1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
CID 58984108
3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid
CID 177115328

Frequently Asked Questions

What is the IUPAC name of (1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate?
The IUPAC name of (1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate (CID 162617394) is (1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate.
What is the SMILES notation for (1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate?
The canonical SMILES for (1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate is CC(=O)OC(C(O)F)C(F)(F)F.
What is the InChIKey of (1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate?
The InChIKey is DOMAJYYYKNZWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F4O3/c1-2(10)12-3(4(6)11)5(7,8)9/h3-4,11H,1H3.
What are the key properties of (1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate?
(1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate has a molecular weight of 190.09 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate is sourced from PubChem (CID 162617394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).