4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane

C14H24F3IO — CID 114774561

IUPAC4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
SMILESCC(OC1(CI)CCC(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C14H24F3IO/c1-10(14(15,16)17)19-13(9-18)7-5-11(6-8-13)12(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyQZURZULLZLDBSJ-UHFFFAOYSA-N
MW392.24 g/mol
LogP5.36
Rot. Bonds3

About 4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane

4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane (PubChem CID 114774561) has the molecular formula C14H24F3IO and a molecular weight of 392.24 g/mol. Its IUPAC name is 4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane.

Molecular Properties

Compound Name4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
PubChem CID114774561
Molecular FormulaC14H24F3IO
Molecular Weight392.24 g/mol
Exact Mass392.08
IUPAC Name4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
SMILESCC(OC1(CI)CCC(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C14H24F3IO/c1-10(14(15,16)17)19-13(9-18)7-5-11(6-8-13)12(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyQZURZULLZLDBSJ-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.24
LogP ≤ 55.36
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 4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
The IUPAC name of 4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane (CID 114774561) is 4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane.
What is the SMILES notation for 4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
The canonical SMILES for 4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane is CC(OC1(CI)CCC(C(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of 4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
The InChIKey is QZURZULLZLDBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3IO/c1-10(14(15,16)17)19-13(9-18)7-5-11(6-8-13)12(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane has a molecular weight of 392.24 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(iodomethyl)-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane is sourced from PubChem (CID 114774561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).