1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane

C13H19F6IO — CID 102722910

IUPAC1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(CI)(OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C13H19F6IO/c1-8(2)9-3-5-11(7-20,6-4-9)21-10(12(14,15)16)13(17,18)19/h8-10H,3-7H2,1-2H3
InChIKeyMNYBIRQVHBATOD-UHFFFAOYSA-N
MW432.19 g/mol
LogP5.52
Rot. Bonds4

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

1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane (PubChem CID 102722910) 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-propan-2-ylcyclohexane.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
PubChem CID102722910
Molecular FormulaC13H19F6IO
Molecular Weight432.19 g/mol
Exact Mass432.04
IUPAC Name1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(CI)(OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C13H19F6IO/c1-8(2)9-3-5-11(7-20,6-4-9)21-10(12(14,15)16)13(17,18)19/h8-10H,3-7H2,1-2H3
InChIKeyMNYBIRQVHBATOD-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.19
LogP ≤ 55.52
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'}

Analyze 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane (CID 102722910) is 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane is CC(C)C1CCC(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-propan-2-ylcyclohexane?
The InChIKey is MNYBIRQVHBATOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F6IO/c1-8(2)9-3-5-11(7-20,6-4-9)21-10(12(14,15)16)13(17,18)19/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane?
1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane has a molecular weight of 432.19 g/mol, XLogP of 5.52, 4 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-propan-2-ylcyclohexane is sourced from PubChem (CID 102722910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).