1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane

C12H21F2IO — CID 114774722

IUPAC1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(CI)(OCC(F)F)CC1
InChIInChI=1S/C12H21F2IO/c1-9(2)10-3-5-12(8-15,6-4-10)16-7-11(13)14/h9-11H,3-8H2,1-2H3
InChIKeyGKHGFMSXKHTUGV-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.29
Rot. Bonds5

About 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane

1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane (PubChem CID 114774722) 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-propan-2-ylcyclohexane.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
PubChem CID114774722
Molecular FormulaC12H21F2IO
Molecular Weight346.20 g/mol
Exact Mass346.06
IUPAC Name1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(CI)(OCC(F)F)CC1
InChIInChI=1S/C12H21F2IO/c1-9(2)10-3-5-12(8-15,6-4-10)16-7-11(13)14/h9-11H,3-8H2,1-2H3
InChIKeyGKHGFMSXKHTUGV-UHFFFAOYSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.29
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-propan-2-ylcyclohexane?
The IUPAC name of 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane (CID 114774722) is 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane?
The canonical SMILES for 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane is CC(C)C1CCC(CI)(OCC(F)F)CC1.
What is the InChIKey of 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane?
The InChIKey is GKHGFMSXKHTUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2IO/c1-9(2)10-3-5-12(8-15,6-4-10)16-7-11(13)14/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane?
1-(2,2-difluoroethoxy)-1-(iodomethyl)-4-propan-2-ylcyclohexane has a molecular weight of 346.20 g/mol, XLogP of 4.29, 5 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-propan-2-ylcyclohexane is sourced from PubChem (CID 114774722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).