ethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate

C13H21F3O3 — CID 67369444

IUPACethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(C)CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3O3/c1-3-18-12(17)10-4-6-11(7-5-10)19-9(2)8-13(14,15)16/h9-11H,3-8H2,1-2H3
InChIKeyAUAWZIAIPMOANF-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.47
Rot. Bonds5

About ethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate

ethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate (PubChem CID 67369444) has the molecular formula C13H21F3O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate
PubChem CID67369444
Molecular FormulaC13H21F3O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Nameethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC(C)CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3O3/c1-3-18-12(17)10-4-6-11(7-5-10)19-9(2)8-13(14,15)16/h9-11H,3-8H2,1-2H3
InChIKeyAUAWZIAIPMOANF-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate 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 ethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate (CID 67369444) is ethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC(C)CC(F)(F)F)CC1.
What is the InChIKey of ethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate?
The InChIKey is AUAWZIAIPMOANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O3/c1-3-18-12(17)10-4-6-11(7-5-10)19-9(2)8-13(14,15)16/h9-11H,3-8H2,1-2H3.
What are the key properties of ethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate?
ethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,4,4-trifluorobutan-2-yloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 67369444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).