4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane

C12H17F6IO — CID 102722951

IUPAC4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane
SMILESCCC1CCC(CI)(OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C12H17F6IO/c1-2-8-3-5-10(7-19,6-4-8)20-9(11(13,14)15)12(16,17)18/h8-9H,2-7H2,1H3
InChIKeyCSIZVFPBMNPCGF-UHFFFAOYSA-N
MW418.16 g/mol
LogP5.27
Rot. Bonds4

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

4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane (PubChem CID 102722951) has the molecular formula C12H17F6IO and a molecular weight of 418.16 g/mol. Its IUPAC name is 4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane.

Molecular Properties

Compound Name4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane
PubChem CID102722951
Molecular FormulaC12H17F6IO
Molecular Weight418.16 g/mol
Exact Mass418.02
IUPAC Name4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane
SMILESCCC1CCC(CI)(OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C12H17F6IO/c1-2-8-3-5-10(7-19,6-4-8)20-9(11(13,14)15)12(16,17)18/h8-9H,2-7H2,1H3
InChIKeyCSIZVFPBMNPCGF-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.16
LogP ≤ 55.27
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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Related Compounds

1-(1,1-Difluoro-5-iodooctoxy)-2,3-difluoro-4-methylcyclohexane
CID 117792615
2,3-Difluoro-1-(5-iodooctoxy)-4-methylcyclohexane
CID 117792616
1-[Difluoro-[4-(4-iodoheptyl)cyclohexyl]methoxy]-2,3-difluoro-4-methylcyclohexane
CID 117852478
2,3-Difluoro-1-(4-iodoheptyl)-4-methoxycyclohexane
CID 118103254
1-[Difluoro-(4-iodocyclohexyl)methoxy]-2,3-difluoro-4-methylcyclohexane
CID 124180613
1-(Fluoromethoxy)-4-(4-iodoheptyl)cyclohexane
CID 132160501
1-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
CID 102722910
1-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-propylcyclohexane
CID 102722938
1-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-1-(iodomethyl)-4-methylcyclohexane
CID 102722963
4-Tert-butyl-1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cyclohexane
CID 113631796
1-(Iodomethyl)-4-propyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
CID 113631886
1-(Iodomethyl)-4-propan-2-yl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
CID 113631887

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane?
The IUPAC name of 4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane (CID 102722951) is 4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane.
What is the SMILES notation for 4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane?
The canonical SMILES for 4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane is CCC1CCC(CI)(OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane?
The InChIKey is CSIZVFPBMNPCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6IO/c1-2-8-3-5-10(7-19,6-4-8)20-9(11(13,14)15)12(16,17)18/h8-9H,2-7H2,1H3.
What are the key properties of 4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane?
4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane has a molecular weight of 418.16 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(iodomethyl)cyclohexane is sourced from PubChem (CID 102722951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).