(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate

C6H9F3O3 — CID 135252232

IUPAC(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
SMILESCOCC(OC(C)=O)C(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-4(10)12-5(3-11-2)6(7,8)9/h5H,3H2,1-2H3
InChIKeySTZYNTSMCUKFKX-UHFFFAOYSA-N
MW186.13 g/mol
LogP1.13
Rot. Bonds3

About (1,1,1-trifluoro-3-methoxypropan-2-yl) acetate

(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate (PubChem CID 135252232) has the molecular formula C6H9F3O3 and a molecular weight of 186.13 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-methoxypropan-2-yl) acetate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
PubChem CID135252232
Molecular FormulaC6H9F3O3
Molecular Weight186.13 g/mol
Exact Mass186.05
IUPAC Name(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
SMILESCOCC(OC(C)=O)C(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-4(10)12-5(3-11-2)6(7,8)9/h5H,3H2,1-2H3
InChIKeySTZYNTSMCUKFKX-UHFFFAOYSA-N
XLogP1.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methoxypropan-2-yl acetate;1,1,2-trifluoroethanol
CID 174872279
[(2R)-1-hydroxy-3-methoxypropan-2-yl] acetate
CID 130694563
[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-dimethylpropanoate
CID 89221674
1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
[(2R,3R,4S,5S)-5-acetyl-3,4,5-trihydroxy-1-methoxy-3,4-dimethyl-6,7-dioxooctan-2-yl] acetate
CID 141285998
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(3-carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate
CID 87090974
methoxyethane;1-methoxypropan-2-yl acetate
CID 174926561
4,4,4-trifluoro-3-(methoxymethyl)butanoic acid
CID 82405962
1-methoxypropan-2-yl 2,3,3,3-tetrafluoropropanoate
CID 88537567
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
[(2R)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl] acetate
CID 95051084

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-methoxypropan-2-yl) acetate?
The IUPAC name of (1,1,1-trifluoro-3-methoxypropan-2-yl) acetate (CID 135252232) is (1,1,1-trifluoro-3-methoxypropan-2-yl) acetate.
What is the SMILES notation for (1,1,1-trifluoro-3-methoxypropan-2-yl) acetate?
The canonical SMILES for (1,1,1-trifluoro-3-methoxypropan-2-yl) acetate is COCC(OC(C)=O)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-methoxypropan-2-yl) acetate?
The InChIKey is STZYNTSMCUKFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3/c1-4(10)12-5(3-11-2)6(7,8)9/h5H,3H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-methoxypropan-2-yl) acetate?
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate has a molecular weight of 186.13 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-methoxypropan-2-yl) acetate is sourced from PubChem (CID 135252232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).