1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane

C17H32F2O — CID 58275562

IUPAC1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane
SMILESCC(C)OCC1(CCCCCC(F)(F)C(C)C)CCC1
InChIInChI=1S/C17H32F2O/c1-14(2)17(18,19)12-7-5-6-9-16(10-8-11-16)13-20-15(3)4/h14-15H,5-13H2,1-4H3
InChIKeyPEEONSSODQFPCV-UHFFFAOYSA-N
MW290.44 g/mol
LogP5.82
Rot. Bonds10

About 1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane

1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane (PubChem CID 58275562) has the molecular formula C17H32F2O and a molecular weight of 290.44 g/mol. Its IUPAC name is 1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane.

Molecular Properties

Compound Name1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane
PubChem CID58275562
Molecular FormulaC17H32F2O
Molecular Weight290.44 g/mol
Exact Mass290.24
IUPAC Name1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane
SMILESCC(C)OCC1(CCCCCC(F)(F)C(C)C)CCC1
InChIInChI=1S/C17H32F2O/c1-14(2)17(18,19)12-7-5-6-9-16(10-8-11-16)13-20-15(3)4/h14-15H,5-13H2,1-4H3
InChIKeyPEEONSSODQFPCV-UHFFFAOYSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.44
LogP ≤ 55.82
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-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane?
The IUPAC name of 1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane (CID 58275562) is 1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane.
What is the SMILES notation for 1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane?
The canonical SMILES for 1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane is CC(C)OCC1(CCCCCC(F)(F)C(C)C)CCC1.
What is the InChIKey of 1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane?
The InChIKey is PEEONSSODQFPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F2O/c1-14(2)17(18,19)12-7-5-6-9-16(10-8-11-16)13-20-15(3)4/h14-15H,5-13H2,1-4H3.
What are the key properties of 1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane?
1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane has a molecular weight of 290.44 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-difluoro-7-methyloctyl)-1-(propan-2-yloxymethyl)cyclobutane is sourced from PubChem (CID 58275562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).