1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane

C12H24F2O2 — CID 88975437

IUPAC1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane
SMILESCCOC(C)C(C)OCCCC(F)(F)CC
InChIInChI=1S/C12H24F2O2/c1-5-12(13,14)8-7-9-16-11(4)10(3)15-6-2/h10-11H,5-9H2,1-4H3
InChIKeyQLBFWKYVIVUZAF-UHFFFAOYSA-N
MW238.32 g/mol
LogP3.64
Rot. Bonds9

About 1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane

1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane (PubChem CID 88975437) has the molecular formula C12H24F2O2 and a molecular weight of 238.32 g/mol. Its IUPAC name is 1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane.

Molecular Properties

Compound Name1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane
PubChem CID88975437
Molecular FormulaC12H24F2O2
Molecular Weight238.32 g/mol
Exact Mass238.17
IUPAC Name1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane
SMILESCCOC(C)C(C)OCCCC(F)(F)CC
InChIInChI=1S/C12H24F2O2/c1-5-12(13,14)8-7-9-16-11(4)10(3)15-6-2/h10-11H,5-9H2,1-4H3
InChIKeyQLBFWKYVIVUZAF-UHFFFAOYSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane?
The IUPAC name of 1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane (CID 88975437) is 1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane.
What is the SMILES notation for 1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane?
The canonical SMILES for 1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane is CCOC(C)C(C)OCCCC(F)(F)CC.
What is the InChIKey of 1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane?
The InChIKey is QLBFWKYVIVUZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2O2/c1-5-12(13,14)8-7-9-16-11(4)10(3)15-6-2/h10-11H,5-9H2,1-4H3.
What are the key properties of 1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane?
1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane has a molecular weight of 238.32 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxybutan-2-yloxy)-4,4-difluorohexane is sourced from PubChem (CID 88975437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).