4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol

C13H23F3O2 — CID 82787662

IUPAC4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol
SMILESCCCC1CCC(O)C(OCCCC(F)(F)F)C1
InChIInChI=1S/C13H23F3O2/c1-2-4-10-5-6-11(17)12(9-10)18-8-3-7-13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyQYNSETULPLOCEQ-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.68
Rot. Bonds6

About 4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol

4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol (PubChem CID 82787662) has the molecular formula C13H23F3O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol
PubChem CID82787662
Molecular FormulaC13H23F3O2
Molecular Weight268.32 g/mol
Exact Mass268.17
IUPAC Name4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol
SMILESCCCC1CCC(O)C(OCCCC(F)(F)F)C1
InChIInChI=1S/C13H23F3O2/c1-2-4-10-5-6-11(17)12(9-10)18-8-3-7-13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyQYNSETULPLOCEQ-UHFFFAOYSA-N
XLogP3.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol?
The IUPAC name of 4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol (CID 82787662) is 4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol.
What is the SMILES notation for 4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol?
The canonical SMILES for 4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol is CCCC1CCC(O)C(OCCCC(F)(F)F)C1.
What is the InChIKey of 4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol?
The InChIKey is QYNSETULPLOCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O2/c1-2-4-10-5-6-11(17)12(9-10)18-8-3-7-13(14,15)16/h10-12,17H,2-9H2,1H3.
What are the key properties of 4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol?
4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol has a molecular weight of 268.32 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol is sourced from PubChem (CID 82787662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).