3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane

C12H20BrF3O — CID 64758103

IUPAC3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane
SMILESCC1CC(OCC(Br)C(F)(F)F)CC(C)(C)C1
InChIInChI=1S/C12H20BrF3O/c1-8-4-9(6-11(2,3)5-8)17-7-10(13)12(14,15)16/h8-10H,4-7H2,1-3H3
InChIKeyWGNUNPVOHUQQLI-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.54
Rot. Bonds3

About 3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane

3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane (PubChem CID 64758103) has the molecular formula C12H20BrF3O and a molecular weight of 317.19 g/mol. Its IUPAC name is 3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane.

Molecular Properties

Compound Name3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane
PubChem CID64758103
Molecular FormulaC12H20BrF3O
Molecular Weight317.19 g/mol
Exact Mass316.06
IUPAC Name3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane
SMILESCC1CC(OCC(Br)C(F)(F)F)CC(C)(C)C1
InChIInChI=1S/C12H20BrF3O/c1-8-4-9(6-11(2,3)5-8)17-7-10(13)12(14,15)16/h8-10H,4-7H2,1-3H3
InChIKeyWGNUNPVOHUQQLI-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane?
The IUPAC name of 3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane (CID 64758103) is 3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane.
What is the SMILES notation for 3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane?
The canonical SMILES for 3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane is CC1CC(OCC(Br)C(F)(F)F)CC(C)(C)C1.
What is the InChIKey of 3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane?
The InChIKey is WGNUNPVOHUQQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrF3O/c1-8-4-9(6-11(2,3)5-8)17-7-10(13)12(14,15)16/h8-10H,4-7H2,1-3H3.
What are the key properties of 3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane?
3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane has a molecular weight of 317.19 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3,3,3-trifluoropropoxy)-1,1,5-trimethylcyclohexane is sourced from PubChem (CID 64758103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).