4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one

C9H14F2O4 — CID 122450409

IUPAC4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one
SMILESCC(C)C(F)(F)COCC1COC(=O)O1
InChIInChI=1S/C9H14F2O4/c1-6(2)9(10,11)5-13-3-7-4-14-8(12)15-7/h6-7H,3-5H2,1-2H3
InChIKeyXUJGEIMWFTYRSX-UHFFFAOYSA-N
MW224.20 g/mol
LogP1.83
Rot. Bonds5

About 4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one

4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one (PubChem CID 122450409) has the molecular formula C9H14F2O4 and a molecular weight of 224.20 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one
PubChem CID122450409
Molecular FormulaC9H14F2O4
Molecular Weight224.20 g/mol
Exact Mass224.09
IUPAC Name4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one
SMILESCC(C)C(F)(F)COCC1COC(=O)O1
InChIInChI=1S/C9H14F2O4/c1-6(2)9(10,11)5-13-3-7-4-14-8(12)15-7/h6-7H,3-5H2,1-2H3
InChIKeyXUJGEIMWFTYRSX-UHFFFAOYSA-N
XLogP1.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one (CID 122450409) is 4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one is CC(C)C(F)(F)COCC1COC(=O)O1.
What is the InChIKey of 4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one?
The InChIKey is XUJGEIMWFTYRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O4/c1-6(2)9(10,11)5-13-3-7-4-14-8(12)15-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one?
4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one has a molecular weight of 224.20 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 122450409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).