1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane

C12H20F3IO — CID 114773879

IUPAC1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane
SMILESCC(C)C1CCC(CI)(OCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3IO/c1-9(2)10-3-5-11(7-16,6-4-10)17-8-12(13,14)15/h9-10H,3-8H2,1-2H3
InChIKeyTXRRRYFLHVCHCD-UHFFFAOYSA-N
MW364.19 g/mol
LogP4.59
Rot. Bonds4

About 1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane

1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane (PubChem CID 114773879) has the molecular formula C12H20F3IO and a molecular weight of 364.19 g/mol. Its IUPAC name is 1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane.

Molecular Properties

Compound Name1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane
PubChem CID114773879
Molecular FormulaC12H20F3IO
Molecular Weight364.19 g/mol
Exact Mass364.05
IUPAC Name1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane
SMILESCC(C)C1CCC(CI)(OCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3IO/c1-9(2)10-3-5-11(7-16,6-4-10)17-8-12(13,14)15/h9-10H,3-8H2,1-2H3
InChIKeyTXRRRYFLHVCHCD-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 54.59
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-(iodomethyl)-1-(2-methylpropoxy)-4-propan-2-ylcyclohexane
CID 114772775
N-[[4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]cyclopropanamine
CID 62109071
1-(2-cyclobutylethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
CID 106204827
1-(2-ethoxyethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
CID 114772593
1-(iodomethyl)-1-(2-methylpentoxy)-4-propan-2-ylcyclohexane
CID 103285102
1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
CID 114774560
N-[2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]ethyl]propan-2-amine
CID 103273035
1-(bromomethyl)-4-ethyl-1-(2,2,2-trifluoroethoxy)cyclohexane
CID 62107098
1-(iodomethyl)-1-(3-methylbutoxy)-4-propylcyclohexane
CID 114772898
[4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexyl]methanamine
CID 55036534
N-[[1-(2,2-difluoroethoxy)-4-propan-2-ylcyclohexyl]methyl]-2-methylpropan-2-amine
CID 82007210
1-(4-propan-2-ylcyclohexyl)-3-(2,2,2-trifluoroethoxy)azetidine
CID 154623714

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane?
The IUPAC name of 1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane (CID 114773879) is 1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane.
What is the SMILES notation for 1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane?
The canonical SMILES for 1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane is CC(C)C1CCC(CI)(OCC(F)(F)F)CC1.
What is the InChIKey of 1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane?
The InChIKey is TXRRRYFLHVCHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3IO/c1-9(2)10-3-5-11(7-16,6-4-10)17-8-12(13,14)15/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane?
1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane has a molecular weight of 364.19 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-4-propan-2-yl-1-(2,2,2-trifluoroethoxy)cyclohexane is sourced from PubChem (CID 114773879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).