2-(trifluoromethyl)oxane-3-carboxylic acid

C7H9F3O3 — CID 118872018

IUPAC2-(trifluoromethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1CCCOC1C(F)(F)F
InChIInChI=1S/C7H9F3O3/c8-7(9,10)5-4(6(11)12)2-1-3-13-5/h4-5H,1-3H2,(H,11,12)
InChIKeyLSYBFTPKERZHBW-UHFFFAOYSA-N
MW198.14 g/mol
LogP1.43
Rot. Bonds1

About 2-(trifluoromethyl)oxane-3-carboxylic acid

2-(trifluoromethyl)oxane-3-carboxylic acid (PubChem CID 118872018) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is 2-(trifluoromethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)oxane-3-carboxylic acid
PubChem CID118872018
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name2-(trifluoromethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1CCCOC1C(F)(F)F
InChIInChI=1S/C7H9F3O3/c8-7(9,10)5-4(6(11)12)2-1-3-13-5/h4-5H,1-3H2,(H,11,12)
InChIKeyLSYBFTPKERZHBW-UHFFFAOYSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)oxane-3-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)oxane-3-carboxylic acid (CID 118872018) is 2-(trifluoromethyl)oxane-3-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)oxane-3-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)oxane-3-carboxylic acid is O=C(O)C1CCCOC1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)oxane-3-carboxylic acid?
The InChIKey is LSYBFTPKERZHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c8-7(9,10)5-4(6(11)12)2-1-3-13-5/h4-5H,1-3H2,(H,11,12).
What are the key properties of 2-(trifluoromethyl)oxane-3-carboxylic acid?
2-(trifluoromethyl)oxane-3-carboxylic acid has a molecular weight of 198.14 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 118872018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).