1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate

C13H22F6O7 — CID 158613294

IUPAC1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate
SMILESCC(=O)OC(C)COC(F)(F)F.CC(=O)OC(F)(F)F.COCC(C)O
InChIInChI=1S/C6H9F3O3.C4H10O2.C3H3F3O2/c1-4(12-5(2)10)3-11-6(7,8)9;1-4(5)3-6-2;1-2(7)8-3(4,5)6/h4H,3H2,1-2H3;4-5H,3H2,1-2H3;1H3
InChIKeyHXCDPCNKPFLECL-UHFFFAOYSA-N
MW404.30 g/mol
LogP2.56
Rot. Bonds5

About 1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate

1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate (PubChem CID 158613294) has the molecular formula C13H22F6O7 and a molecular weight of 404.30 g/mol. Its IUPAC name is 1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate.

Molecular Properties

Compound Name1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate
PubChem CID158613294
Molecular FormulaC13H22F6O7
Molecular Weight404.30 g/mol
Exact Mass404.13
IUPAC Name1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate
SMILESCC(=O)OC(C)COC(F)(F)F.CC(=O)OC(F)(F)F.COCC(C)O
InChIInChI=1S/C6H9F3O3.C4H10O2.C3H3F3O2/c1-4(12-5(2)10)3-11-6(7,8)9;1-4(5)3-6-2;1-2(7)8-3(4,5)6/h4H,3H2,1-2H3;4-5H,3H2,1-2H3;1H3
InChIKeyHXCDPCNKPFLECL-UHFFFAOYSA-N
XLogP2.56
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate?
The IUPAC name of 1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate (CID 158613294) is 1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate.
What is the SMILES notation for 1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate?
The canonical SMILES for 1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate is CC(=O)OC(C)COC(F)(F)F.CC(=O)OC(F)(F)F.COCC(C)O.
What is the InChIKey of 1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate?
The InChIKey is HXCDPCNKPFLECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3.C4H10O2.C3H3F3O2/c1-4(12-5(2)10)3-11-6(7,8)9;1-4(5)3-6-2;1-2(7)8-3(4,5)6/h4H,3H2,1-2H3;4-5H,3H2,1-2H3;1H3.
What are the key properties of 1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate?
1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate has a molecular weight of 404.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-ol;1-(trifluoromethoxy)propan-2-yl acetate;trifluoromethyl acetate is sourced from PubChem (CID 158613294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).