4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane

C13H26F2O2 — CID 88975420

IUPAC4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane
SMILESCCC(F)(F)CCCOC(C)C(C)OC(C)C
InChIInChI=1S/C13H26F2O2/c1-6-13(14,15)8-7-9-16-11(4)12(5)17-10(2)3/h10-12H,6-9H2,1-5H3
InChIKeyMCQUGSROOSUOKK-UHFFFAOYSA-N
MW252.34 g/mol
LogP4.03
Rot. Bonds9

About 4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane

4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane (PubChem CID 88975420) has the molecular formula C13H26F2O2 and a molecular weight of 252.34 g/mol. Its IUPAC name is 4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane.

Molecular Properties

Compound Name4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane
PubChem CID88975420
Molecular FormulaC13H26F2O2
Molecular Weight252.34 g/mol
Exact Mass252.19
IUPAC Name4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane
SMILESCCC(F)(F)CCCOC(C)C(C)OC(C)C
InChIInChI=1S/C13H26F2O2/c1-6-13(14,15)8-7-9-16-11(4)12(5)17-10(2)3/h10-12H,6-9H2,1-5H3
InChIKeyMCQUGSROOSUOKK-UHFFFAOYSA-N
XLogP4.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 54.03
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 4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane?
The IUPAC name of 4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane (CID 88975420) is 4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane.
What is the SMILES notation for 4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane?
The canonical SMILES for 4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane is CCC(F)(F)CCCOC(C)C(C)OC(C)C.
What is the InChIKey of 4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane?
The InChIKey is MCQUGSROOSUOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F2O2/c1-6-13(14,15)8-7-9-16-11(4)12(5)17-10(2)3/h10-12H,6-9H2,1-5H3.
What are the key properties of 4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane?
4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane has a molecular weight of 252.34 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(3-propan-2-yloxybutan-2-yloxy)hexane is sourced from PubChem (CID 88975420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).