1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone

C13H14F2O3 — CID 54977402

IUPAC1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone
SMILESO=C(COCC1CCOC1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2O3/c14-11-2-1-10(5-12(11)15)13(16)8-18-7-9-3-4-17-6-9/h1-2,5,9H,3-4,6-8H2
InChIKeyVZXSBQKCQGSHEN-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.20
Rot. Bonds5

About 1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone

1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone (PubChem CID 54977402) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone
PubChem CID54977402
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone
SMILESO=C(COCC1CCOC1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2O3/c14-11-2-1-10(5-12(11)15)13(16)8-18-7-9-3-4-17-6-9/h1-2,5,9H,3-4,6-8H2
InChIKeyVZXSBQKCQGSHEN-UHFFFAOYSA-N
XLogP2.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone (CID 54977402) is 1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone is O=C(COCC1CCOC1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone?
The InChIKey is VZXSBQKCQGSHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c14-11-2-1-10(5-12(11)15)13(16)8-18-7-9-3-4-17-6-9/h1-2,5,9H,3-4,6-8H2.
What are the key properties of 1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone?
1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone has a molecular weight of 256.25 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(oxolan-3-ylmethoxy)ethanone is sourced from PubChem (CID 54977402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).