3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid

C9H13F3O3 — CID 103719498

IUPAC3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CCC(F)(F)F)CCCOC1
InChIInChI=1S/C9H13F3O3/c10-9(11,12)4-3-8(7(13)14)2-1-5-15-6-8/h1-6H2,(H,13,14)
InChIKeyLFNAISCBPCABLL-UHFFFAOYSA-N
MW226.19 g/mol
LogP2.21
Rot. Bonds3

About 3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid

3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid (PubChem CID 103719498) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid
PubChem CID103719498
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CCC(F)(F)F)CCCOC1
InChIInChI=1S/C9H13F3O3/c10-9(11,12)4-3-8(7(13)14)2-1-5-15-6-8/h1-6H2,(H,13,14)
InChIKeyLFNAISCBPCABLL-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid?
The IUPAC name of 3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid (CID 103719498) is 3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid.
What is the SMILES notation for 3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid?
The canonical SMILES for 3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid is O=C(O)C1(CCC(F)(F)F)CCCOC1.
What is the InChIKey of 3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid?
The InChIKey is LFNAISCBPCABLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3/c10-9(11,12)4-3-8(7(13)14)2-1-5-15-6-8/h1-6H2,(H,13,14).
What are the key properties of 3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid?
3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid has a molecular weight of 226.19 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropyl)oxane-3-carboxylic acid is sourced from PubChem (CID 103719498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).