1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate

C9H15F3O4 — CID 88537906

IUPAC1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate
SMILESCOC(C)C(=O)OC(C)COCC(F)(F)F
InChIInChI=1S/C9H15F3O4/c1-6(4-15-5-9(10,11)12)16-8(13)7(2)14-3/h6-7H,4-5H2,1-3H3
InChIKeyJUDGVVQKOCBBMM-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.53
Rot. Bonds6

About 1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate

1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate (PubChem CID 88537906) has the molecular formula C9H15F3O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate
PubChem CID88537906
Molecular FormulaC9H15F3O4
Molecular Weight244.21 g/mol
Exact Mass244.09
IUPAC Name1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate
SMILESCOC(C)C(=O)OC(C)COCC(F)(F)F
InChIInChI=1S/C9H15F3O4/c1-6(4-15-5-9(10,11)12)16-8(13)7(2)14-3/h6-7H,4-5H2,1-3H3
InChIKeyJUDGVVQKOCBBMM-UHFFFAOYSA-N
XLogP1.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate (CID 88537906) is 1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate is COC(C)C(=O)OC(C)COCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate?
The InChIKey is JUDGVVQKOCBBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O4/c1-6(4-15-5-9(10,11)12)16-8(13)7(2)14-3/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate?
1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate has a molecular weight of 244.21 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)propan-2-yl 2-methoxypropanoate is sourced from PubChem (CID 88537906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).