5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid

C13H13F3O4 — CID 62298692

IUPAC5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(COc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C13H13F3O4/c14-13(15,16)8-2-1-3-9(6-8)19-7-10-4-5-11(20-10)12(17)18/h1-3,6,10-11H,4-5,7H2,(H,17,18)
InChIKeyXMMMPTCDBMIHGX-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.72
Rot. Bonds4

About 5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid

5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid (PubChem CID 62298692) has the molecular formula C13H13F3O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid
PubChem CID62298692
Molecular FormulaC13H13F3O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(COc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C13H13F3O4/c14-13(15,16)8-2-1-3-9(6-8)19-7-10-4-5-11(20-10)12(17)18/h1-3,6,10-11H,4-5,7H2,(H,17,18)
InChIKeyXMMMPTCDBMIHGX-UHFFFAOYSA-N
XLogP2.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[3-(dimethylamino)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62300799
(11Z,13E)-15-[[3-(trifluoromethyl)phenoxy]methyl]-1-oxacyclopentadeca-11,13-diene-2-carboxylic acid
CID 162602779
5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298691
5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 83132991
2-cyclopropyl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117245508
2-cyclohexyl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117246043
2,2-dimethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolane
CID 78066178
N-piperidin-4-yl-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 119386965
5-[(3-methylphenoxy)methyl]oxolane-2-carbohydrazide
CID 63576856
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
(4-fluorophenyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 71955614

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid (CID 62298692) is 5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(COc2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid?
The InChIKey is XMMMPTCDBMIHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4/c14-13(15,16)8-2-1-3-9(6-8)19-7-10-4-5-11(20-10)12(17)18/h1-3,6,10-11H,4-5,7H2,(H,17,18).
What are the key properties of 5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid?
5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62298692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).