1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane

C12H21F2IO — CID 114774716

IUPAC1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane
SMILESCCCC1CCC(CI)(OCC(F)F)CC1
InChIInChI=1S/C12H21F2IO/c1-2-3-10-4-6-12(9-15,7-5-10)16-8-11(13)14/h10-11H,2-9H2,1H3
InChIKeyNOMSGQGOFXYIDG-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.43
Rot. Bonds6

About 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane

1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane (PubChem CID 114774716) has the molecular formula C12H21F2IO and a molecular weight of 346.20 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane
PubChem CID114774716
Molecular FormulaC12H21F2IO
Molecular Weight346.20 g/mol
Exact Mass346.06
IUPAC Name1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane
SMILESCCCC1CCC(CI)(OCC(F)F)CC1
InChIInChI=1S/C12H21F2IO/c1-2-3-10-4-6-12(9-15,7-5-10)16-8-11(13)14/h10-11H,2-9H2,1H3
InChIKeyNOMSGQGOFXYIDG-UHFFFAOYSA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.43
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-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane?
The IUPAC name of 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane (CID 114774716) is 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane?
The canonical SMILES for 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane is CCCC1CCC(CI)(OCC(F)F)CC1.
What is the InChIKey of 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane?
The InChIKey is NOMSGQGOFXYIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2IO/c1-2-3-10-4-6-12(9-15,7-5-10)16-8-11(13)14/h10-11H,2-9H2,1H3.
What are the key properties of 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane?
1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane has a molecular weight of 346.20 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propylcyclohexane is sourced from PubChem (CID 114774716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).