1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane

C13H22F3IO — CID 114774964

IUPAC1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane
SMILESCC(C)C1CCC(CI)(OCCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3IO/c1-10(2)11-3-5-12(9-17,6-4-11)18-8-7-13(14,15)16/h10-11H,3-9H2,1-2H3
InChIKeyTWRBSSJMIJSJKI-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.98
Rot. Bonds5

About 1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane

1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane (PubChem CID 114774964) has the molecular formula C13H22F3IO and a molecular weight of 378.22 g/mol. Its IUPAC name is 1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane.

Molecular Properties

Compound Name1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane
PubChem CID114774964
Molecular FormulaC13H22F3IO
Molecular Weight378.22 g/mol
Exact Mass378.07
IUPAC Name1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane
SMILESCC(C)C1CCC(CI)(OCCC(F)(F)F)CC1
InChIInChI=1S/C13H22F3IO/c1-10(2)11-3-5-12(9-17,6-4-11)18-8-7-13(14,15)16/h10-11H,3-9H2,1-2H3
InChIKeyTWRBSSJMIJSJKI-UHFFFAOYSA-N
XLogP4.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.98
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

4-Cyclohexyl-1-ethyl-1-(2,2,2-trifluoroethoxy)cyclohexane
CID 57074785
1alpha-Isopropyl-4alpha-(trifluoromethoxy)cyclohexane
CID 86236765
1-Ethoxy-4,4-difluoro-1-propan-2-ylcyclohexane
CID 122577384
1-(2-Ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-4-methylcyclohexane
CID 139382934
1-(Difluoromethoxy)-4-propan-2-ylcyclohexane
CID 140573486
2-(2,2,2-Trifluoroethoxy)butan-2-ylcyclohexane
CID 148113296
1-(2,2-Difluoroethoxy)-4-propan-2-ylcyclohexane
CID 156234675
(2-Ethoxy-1,1,1-trifluoropropan-2-yl)cyclohexane
CID 159288750
2-(2,2,2-Trifluoroethoxy)propan-2-ylcyclohexane
CID 160818367
(1,1,1-Trifluoro-2-propoxypropan-2-yl)cyclohexane
CID 161536514
1-[Chloro(difluoro)methoxy]-4-(1-iodopropan-2-yl)cyclohexane
CID 169566107
1-Propan-2-yl-4-(2,2,2-trifluoroethoxy)cyclohexane
CID 169686121

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane?
The IUPAC name of 1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane (CID 114774964) is 1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane.
What is the SMILES notation for 1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane?
The canonical SMILES for 1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane is CC(C)C1CCC(CI)(OCCC(F)(F)F)CC1.
What is the InChIKey of 1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane?
The InChIKey is TWRBSSJMIJSJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3IO/c1-10(2)11-3-5-12(9-17,6-4-11)18-8-7-13(14,15)16/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane?
1-(iodomethyl)-4-propan-2-yl-1-(3,3,3-trifluoropropoxy)cyclohexane has a molecular weight of 378.22 g/mol, XLogP of 4.98, 5 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-(3,3,3-trifluoropropoxy)cyclohexane is sourced from PubChem (CID 114774964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).