1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane

C12H20F3IO — CID 114773873

IUPAC1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane
SMILESCCCC1CCC(CI)(OCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3IO/c1-2-3-10-4-6-11(8-16,7-5-10)17-9-12(13,14)15/h10H,2-9H2,1H3
InChIKeyZTIQFLDABMOMMQ-UHFFFAOYSA-N
MW364.19 g/mol
LogP4.73
Rot. Bonds5

About 1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane

1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane (PubChem CID 114773873) has the molecular formula C12H20F3IO and a molecular weight of 364.19 g/mol. Its IUPAC name is 1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane.

Molecular Properties

Compound Name1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane
PubChem CID114773873
Molecular FormulaC12H20F3IO
Molecular Weight364.19 g/mol
Exact Mass364.05
IUPAC Name1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane
SMILESCCCC1CCC(CI)(OCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3IO/c1-2-3-10-4-6-11(8-16,7-5-10)17-9-12(13,14)15/h10H,2-9H2,1H3
InChIKeyZTIQFLDABMOMMQ-UHFFFAOYSA-N
XLogP4.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 54.73
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-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane?
The IUPAC name of 1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane (CID 114773873) is 1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane.
What is the SMILES notation for 1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane?
The canonical SMILES for 1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane is CCCC1CCC(CI)(OCC(F)(F)F)CC1.
What is the InChIKey of 1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane?
The InChIKey is ZTIQFLDABMOMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3IO/c1-2-3-10-4-6-11(8-16,7-5-10)17-9-12(13,14)15/h10H,2-9H2,1H3.
What are the key properties of 1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane?
1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane has a molecular weight of 364.19 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-4-propyl-1-(2,2,2-trifluoroethoxy)cyclohexane is sourced from PubChem (CID 114773873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).