2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol

C11H19F3O2 — CID 82789994

IUPAC2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol
SMILESOC1CCCCCC1OCCCC(F)(F)F
InChIInChI=1S/C11H19F3O2/c12-11(13,14)7-4-8-16-10-6-3-1-2-5-9(10)15/h9-10,15H,1-8H2
InChIKeyRAQZRMRKGVYRFS-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.04
Rot. Bonds4

About 2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol

2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol (PubChem CID 82789994) has the molecular formula C11H19F3O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol
PubChem CID82789994
Molecular FormulaC11H19F3O2
Molecular Weight240.26 g/mol
Exact Mass240.13
IUPAC Name2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol
SMILESOC1CCCCCC1OCCCC(F)(F)F
InChIInChI=1S/C11H19F3O2/c12-11(13,14)7-4-8-16-10-6-3-1-2-5-9(10)15/h9-10,15H,1-8H2
InChIKeyRAQZRMRKGVYRFS-UHFFFAOYSA-N
XLogP3.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol 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 2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol?
The IUPAC name of 2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol (CID 82789994) is 2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol.
What is the SMILES notation for 2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol?
The canonical SMILES for 2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol is OC1CCCCCC1OCCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol?
The InChIKey is RAQZRMRKGVYRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2/c12-11(13,14)7-4-8-16-10-6-3-1-2-5-9(10)15/h9-10,15H,1-8H2.
What are the key properties of 2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol?
2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol has a molecular weight of 240.26 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutoxy)cycloheptan-1-ol is sourced from PubChem (CID 82789994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).