dipropoxymethyl 2,2,2-trifluoroacetate

C9H15F3O4 — CID 87157146

IUPACdipropoxymethyl 2,2,2-trifluoroacetate
SMILESCCCOC(OCCC)OC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O4/c1-3-5-14-8(15-6-4-2)16-7(13)9(10,11)12/h8H,3-6H2,1-2H3
InChIKeyGEFSRHJCCIOOGO-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.23
Rot. Bonds7

About dipropoxymethyl 2,2,2-trifluoroacetate

dipropoxymethyl 2,2,2-trifluoroacetate (PubChem CID 87157146) has the molecular formula C9H15F3O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is dipropoxymethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namedipropoxymethyl 2,2,2-trifluoroacetate
PubChem CID87157146
Molecular FormulaC9H15F3O4
Molecular Weight244.21 g/mol
Exact Mass244.09
IUPAC Namedipropoxymethyl 2,2,2-trifluoroacetate
SMILESCCCOC(OCCC)OC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O4/c1-3-5-14-8(15-6-4-2)16-7(13)9(10,11)12/h8H,3-6H2,1-2H3
InChIKeyGEFSRHJCCIOOGO-UHFFFAOYSA-N
XLogP2.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropoxymethyl 2,2,2-trifluoroacetate?
The IUPAC name of dipropoxymethyl 2,2,2-trifluoroacetate (CID 87157146) is dipropoxymethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for dipropoxymethyl 2,2,2-trifluoroacetate?
The canonical SMILES for dipropoxymethyl 2,2,2-trifluoroacetate is CCCOC(OCCC)OC(=O)C(F)(F)F.
What is the InChIKey of dipropoxymethyl 2,2,2-trifluoroacetate?
The InChIKey is GEFSRHJCCIOOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O4/c1-3-5-14-8(15-6-4-2)16-7(13)9(10,11)12/h8H,3-6H2,1-2H3.
What are the key properties of dipropoxymethyl 2,2,2-trifluoroacetate?
dipropoxymethyl 2,2,2-trifluoroacetate has a molecular weight of 244.21 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropoxymethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87157146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).