1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane

C11H15F6IO — CID 102722963

IUPAC1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane
SMILESCC1CCC(CI)(OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C11H15F6IO/c1-7-2-4-9(6-18,5-3-7)19-8(10(12,13)14)11(15,16)17/h7-8H,2-6H2,1H3
InChIKeyQLDFCXSPWFCFFN-UHFFFAOYSA-N
MW404.13 g/mol
LogP4.88
Rot. Bonds3

About 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane

1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane (PubChem CID 102722963) has the molecular formula C11H15F6IO and a molecular weight of 404.13 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane
PubChem CID102722963
Molecular FormulaC11H15F6IO
Molecular Weight404.13 g/mol
Exact Mass404.01
IUPAC Name1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane
SMILESCC1CCC(CI)(OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C11H15F6IO/c1-7-2-4-9(6-18,5-3-7)19-8(10(12,13)14)11(15,16)17/h7-8H,2-6H2,1H3
InChIKeyQLDFCXSPWFCFFN-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.13
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane (CID 102722963) is 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane is CC1CCC(CI)(OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane?
The InChIKey is QLDFCXSPWFCFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6IO/c1-7-2-4-9(6-18,5-3-7)19-8(10(12,13)14)11(15,16)17/h7-8H,2-6H2,1H3.
What are the key properties of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane?
1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane has a molecular weight of 404.13 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane is sourced from PubChem (CID 102722963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).