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

C13H19F6IO — CID 102722938

IUPAC1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propylcyclohexane
SMILESCCCC1CCC(CI)(OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C13H19F6IO/c1-2-3-9-4-6-11(8-20,7-5-9)21-10(12(14,15)16)13(17,18)19/h9-10H,2-8H2,1H3
InChIKeyLXVKAWHVHGHURN-UHFFFAOYSA-N
MW432.19 g/mol
LogP5.66
Rot. Bonds5

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

1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propylcyclohexane (PubChem CID 102722938) has the molecular formula C13H19F6IO and a molecular weight of 432.19 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propylcyclohexane.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propylcyclohexane
PubChem CID102722938
Molecular FormulaC13H19F6IO
Molecular Weight432.19 g/mol
Exact Mass432.04
IUPAC Name1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propylcyclohexane
SMILESCCCC1CCC(CI)(OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C13H19F6IO/c1-2-3-9-4-6-11(8-20,7-5-9)21-10(12(14,15)16)13(17,18)19/h9-10H,2-8H2,1H3
InChIKeyLXVKAWHVHGHURN-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.19
LogP ≤ 55.66
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-propylcyclohexane?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propylcyclohexane (CID 102722938) is 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propylcyclohexane.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propylcyclohexane?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propylcyclohexane is CCCC1CCC(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-propylcyclohexane?
The InChIKey is LXVKAWHVHGHURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F6IO/c1-2-3-9-4-6-11(8-20,7-5-9)21-10(12(14,15)16)13(17,18)19/h9-10H,2-8H2,1H3.
What are the key properties of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propylcyclohexane?
1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propylcyclohexane has a molecular weight of 432.19 g/mol, XLogP of 5.66, 5 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-propylcyclohexane is sourced from PubChem (CID 102722938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).