methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate

C9H13F3O3 — CID 164905676

IUPACmethyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate
SMILESCOC(=O)CC1CCOC(C(F)(F)F)C1
InChIInChI=1S/C9H13F3O3/c1-14-8(13)5-6-2-3-15-7(4-6)9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyGMCKSORXTIKAKF-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.91
Rot. Bonds2

About methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate

methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate (PubChem CID 164905676) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate
PubChem CID164905676
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Namemethyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate
SMILESCOC(=O)CC1CCOC(C(F)(F)F)C1
InChIInChI=1S/C9H13F3O3/c1-14-8(13)5-6-2-3-15-7(4-6)9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyGMCKSORXTIKAKF-UHFFFAOYSA-N
XLogP1.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate?
The IUPAC name of methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate (CID 164905676) is methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate is COC(=O)CC1CCOC(C(F)(F)F)C1.
What is the InChIKey of methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate?
The InChIKey is GMCKSORXTIKAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-14-8(13)5-6-2-3-15-7(4-6)9(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate?
methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate has a molecular weight of 226.19 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate is sourced from PubChem (CID 164905676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).