1-(1,1-difluorobutoxy)hexane

C10H20F2O — CID 20823310

IUPAC1-(1,1-difluorobutoxy)hexane
SMILESCCCCCCOC(F)(F)CCC
InChIInChI=1S/C10H20F2O/c1-3-5-6-7-9-13-10(11,12)8-4-2/h3-9H2,1-2H3
InChIKeyXKMJVGVWTRNINQ-UHFFFAOYSA-N
MW194.26 g/mol
LogP3.98
Rot. Bonds8

About 1-(1,1-difluorobutoxy)hexane

1-(1,1-difluorobutoxy)hexane (PubChem CID 20823310) has the molecular formula C10H20F2O and a molecular weight of 194.26 g/mol. Its IUPAC name is 1-(1,1-difluorobutoxy)hexane.

Molecular Properties

Compound Name1-(1,1-difluorobutoxy)hexane
PubChem CID20823310
Molecular FormulaC10H20F2O
Molecular Weight194.26 g/mol
Exact Mass194.15
IUPAC Name1-(1,1-difluorobutoxy)hexane
SMILESCCCCCCOC(F)(F)CCC
InChIInChI=1S/C10H20F2O/c1-3-5-6-7-9-13-10(11,12)8-4-2/h3-9H2,1-2H3
InChIKeyXKMJVGVWTRNINQ-UHFFFAOYSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1,1-difluorobutoxy)hexane?
The IUPAC name of 1-(1,1-difluorobutoxy)hexane (CID 20823310) is 1-(1,1-difluorobutoxy)hexane.
What is the SMILES notation for 1-(1,1-difluorobutoxy)hexane?
The canonical SMILES for 1-(1,1-difluorobutoxy)hexane is CCCCCCOC(F)(F)CCC.
What is the InChIKey of 1-(1,1-difluorobutoxy)hexane?
The InChIKey is XKMJVGVWTRNINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F2O/c1-3-5-6-7-9-13-10(11,12)8-4-2/h3-9H2,1-2H3.
What are the key properties of 1-(1,1-difluorobutoxy)hexane?
1-(1,1-difluorobutoxy)hexane has a molecular weight of 194.26 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluorobutoxy)hexane is sourced from PubChem (CID 20823310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).