1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate

C7H9F3O4 — CID 23404568

IUPAC1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OCC1COCO1
InChIInChI=1S/C7H9F3O4/c8-7(9,10)1-6(11)13-3-5-2-12-4-14-5/h5H,1-4H2
InChIKeyBHZWHBZUIPIZLH-UHFFFAOYSA-N
MW214.14 g/mol
LogP0.85
Rot. Bonds3

About 1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate

1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate (PubChem CID 23404568) has the molecular formula C7H9F3O4 and a molecular weight of 214.14 g/mol. Its IUPAC name is 1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate
PubChem CID23404568
Molecular FormulaC7H9F3O4
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Name1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate
SMILESO=C(CC(F)(F)F)OCC1COCO1
InChIInChI=1S/C7H9F3O4/c8-7(9,10)1-6(11)13-3-5-2-12-4-14-5/h5H,1-4H2
InChIKeyBHZWHBZUIPIZLH-UHFFFAOYSA-N
XLogP0.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate?
The IUPAC name of 1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate (CID 23404568) is 1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate.
What is the SMILES notation for 1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate?
The canonical SMILES for 1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate is O=C(CC(F)(F)F)OCC1COCO1.
What is the InChIKey of 1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate?
The InChIKey is BHZWHBZUIPIZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O4/c8-7(9,10)1-6(11)13-3-5-2-12-4-14-5/h5H,1-4H2.
What are the key properties of 1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate?
1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate has a molecular weight of 214.14 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-4-ylmethyl 3,3,3-trifluoropropanoate is sourced from PubChem (CID 23404568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).