4-(2,2-difluoroethoxy)-1-propoxybutan-2-one

C9H16F2O3 — CID 103147218

IUPAC4-(2,2-difluoroethoxy)-1-propoxybutan-2-one
SMILESCCCOCC(=O)CCOCC(F)F
InChIInChI=1S/C9H16F2O3/c1-2-4-13-6-8(12)3-5-14-7-9(10)11/h9H,2-7H2,1H3
InChIKeyXXUWNUOCLUQYKW-UHFFFAOYSA-N
MW210.22 g/mol
LogP1.65
Rot. Bonds9

About 4-(2,2-difluoroethoxy)-1-propoxybutan-2-one

4-(2,2-difluoroethoxy)-1-propoxybutan-2-one (PubChem CID 103147218) has the molecular formula C9H16F2O3 and a molecular weight of 210.22 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-propoxybutan-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-propoxybutan-2-one
PubChem CID103147218
Molecular FormulaC9H16F2O3
Molecular Weight210.22 g/mol
Exact Mass210.11
IUPAC Name4-(2,2-difluoroethoxy)-1-propoxybutan-2-one
SMILESCCCOCC(=O)CCOCC(F)F
InChIInChI=1S/C9H16F2O3/c1-2-4-13-6-8(12)3-5-14-7-9(10)11/h9H,2-7H2,1H3
InChIKeyXXUWNUOCLUQYKW-UHFFFAOYSA-N
XLogP1.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1-propoxybutan-2-one?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-propoxybutan-2-one (CID 103147218) is 4-(2,2-difluoroethoxy)-1-propoxybutan-2-one.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-propoxybutan-2-one?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-propoxybutan-2-one is CCCOCC(=O)CCOCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-propoxybutan-2-one?
The InChIKey is XXUWNUOCLUQYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3/c1-2-4-13-6-8(12)3-5-14-7-9(10)11/h9H,2-7H2,1H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-propoxybutan-2-one?
4-(2,2-difluoroethoxy)-1-propoxybutan-2-one has a molecular weight of 210.22 g/mol, XLogP of 1.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-propoxybutan-2-one is sourced from PubChem (CID 103147218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).