1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane

C16H30F2O — CID 58275621

IUPAC1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane
SMILESCC(C)OCC1(CCCC(F)(F)C(C)(C)C)CCC1
InChIInChI=1S/C16H30F2O/c1-13(2)19-12-15(8-6-9-15)10-7-11-16(17,18)14(3,4)5/h13H,6-12H2,1-5H3
InChIKeyISFKULBODCBJIS-UHFFFAOYSA-N
MW276.41 g/mol
LogP5.43
Rot. Bonds7

About 1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane

1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane (PubChem CID 58275621) has the molecular formula C16H30F2O and a molecular weight of 276.41 g/mol. Its IUPAC name is 1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane.

Molecular Properties

Compound Name1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane
PubChem CID58275621
Molecular FormulaC16H30F2O
Molecular Weight276.41 g/mol
Exact Mass276.23
IUPAC Name1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane
SMILESCC(C)OCC1(CCCC(F)(F)C(C)(C)C)CCC1
InChIInChI=1S/C16H30F2O/c1-13(2)19-12-15(8-6-9-15)10-7-11-16(17,18)14(3,4)5/h13H,6-12H2,1-5H3
InChIKeyISFKULBODCBJIS-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.41
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane?
The IUPAC name of 1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane (CID 58275621) is 1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane.
What is the SMILES notation for 1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane?
The canonical SMILES for 1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane is CC(C)OCC1(CCCC(F)(F)C(C)(C)C)CCC1.
What is the InChIKey of 1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane?
The InChIKey is ISFKULBODCBJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2O/c1-13(2)19-12-15(8-6-9-15)10-7-11-16(17,18)14(3,4)5/h13H,6-12H2,1-5H3.
What are the key properties of 1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane?
1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane has a molecular weight of 276.41 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoro-5,5-dimethylhexyl)-1-(propan-2-yloxymethyl)cyclobutane is sourced from PubChem (CID 58275621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).