2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane

C15H24F2O — CID 90305159

IUPAC2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane
SMILESC#CC(CCCCC)OC1CCC(C)C(F)C1F
InChIInChI=1S/C15H24F2O/c1-4-6-7-8-12(5-2)18-13-10-9-11(3)14(16)15(13)17/h2,11-15H,4,6-10H2,1,3H3
InChIKeyHONCRUMJVJEVKY-UHFFFAOYSA-N
MW258.35 g/mol
LogP4.06
Rot. Bonds6

About 2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane

2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane (PubChem CID 90305159) has the molecular formula C15H24F2O and a molecular weight of 258.35 g/mol. Its IUPAC name is 2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane
PubChem CID90305159
Molecular FormulaC15H24F2O
Molecular Weight258.35 g/mol
Exact Mass258.18
IUPAC Name2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane
SMILESC#CC(CCCCC)OC1CCC(C)C(F)C1F
InChIInChI=1S/C15H24F2O/c1-4-6-7-8-12(5-2)18-13-10-9-11(3)14(16)15(13)17/h2,11-15H,4,6-10H2,1,3H3
InChIKeyHONCRUMJVJEVKY-UHFFFAOYSA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane?
The IUPAC name of 2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane (CID 90305159) is 2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane.
What is the SMILES notation for 2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane?
The canonical SMILES for 2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane is C#CC(CCCCC)OC1CCC(C)C(F)C1F.
What is the InChIKey of 2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane?
The InChIKey is HONCRUMJVJEVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2O/c1-4-6-7-8-12(5-2)18-13-10-9-11(3)14(16)15(13)17/h2,11-15H,4,6-10H2,1,3H3.
What are the key properties of 2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane?
2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane has a molecular weight of 258.35 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methyl-4-oct-1-yn-3-yloxycyclohexane is sourced from PubChem (CID 90305159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).