1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane

C11H18F3IO — CID 114774560

IUPAC1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
SMILESCC1CCC(CI)(OC(C)C(F)(F)F)CC1
InChIInChI=1S/C11H18F3IO/c1-8-3-5-10(7-15,6-4-8)16-9(2)11(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyGCUVSUOLNWQZNP-UHFFFAOYSA-N
MW350.16 g/mol
LogP4.34
Rot. Bonds3

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

1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane (PubChem CID 114774560) has the molecular formula C11H18F3IO and a molecular weight of 350.16 g/mol. Its IUPAC name is 1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane.

Molecular Properties

Compound Name1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
PubChem CID114774560
Molecular FormulaC11H18F3IO
Molecular Weight350.16 g/mol
Exact Mass350.04
IUPAC Name1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
SMILESCC1CCC(CI)(OC(C)C(F)(F)F)CC1
InChIInChI=1S/C11H18F3IO/c1-8-3-5-10(7-15,6-4-8)16-9(2)11(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyGCUVSUOLNWQZNP-UHFFFAOYSA-N
XLogP4.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 54.34
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-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
The IUPAC name of 1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane (CID 114774560) is 1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane.
What is the SMILES notation for 1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
The canonical SMILES for 1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane is CC1CCC(CI)(OC(C)C(F)(F)F)CC1.
What is the InChIKey of 1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
The InChIKey is GCUVSUOLNWQZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3IO/c1-8-3-5-10(7-15,6-4-8)16-9(2)11(12,13)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane has a molecular weight of 350.16 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane is sourced from PubChem (CID 114774560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).