methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate

C9H16F2O4 — CID 18995450

IUPACmethyl 2-(1-butoxyethoxy)-2,2-difluoroacetate
SMILESCCCCOC(C)OC(F)(F)C(=O)OC
InChIInChI=1S/C9H16F2O4/c1-4-5-6-14-7(2)15-9(10,11)8(12)13-3/h7H,4-6H2,1-3H3
InChIKeyNKCSXXJOTWAOGC-UHFFFAOYSA-N
MW226.22 g/mol
LogP1.93
Rot. Bonds7

About methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate

methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate (PubChem CID 18995450) has the molecular formula C9H16F2O4 and a molecular weight of 226.22 g/mol. Its IUPAC name is methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-(1-butoxyethoxy)-2,2-difluoroacetate
PubChem CID18995450
Molecular FormulaC9H16F2O4
Molecular Weight226.22 g/mol
Exact Mass226.10
IUPAC Namemethyl 2-(1-butoxyethoxy)-2,2-difluoroacetate
SMILESCCCCOC(C)OC(F)(F)C(=O)OC
InChIInChI=1S/C9H16F2O4/c1-4-5-6-14-7(2)15-9(10,11)8(12)13-3/h7H,4-6H2,1-3H3
InChIKeyNKCSXXJOTWAOGC-UHFFFAOYSA-N
XLogP1.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate?
The IUPAC name of methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate (CID 18995450) is methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate?
The canonical SMILES for methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate is CCCCOC(C)OC(F)(F)C(=O)OC.
What is the InChIKey of methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate?
The InChIKey is NKCSXXJOTWAOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O4/c1-4-5-6-14-7(2)15-9(10,11)8(12)13-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate?
methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate has a molecular weight of 226.22 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-butoxyethoxy)-2,2-difluoroacetate is sourced from PubChem (CID 18995450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).