3-(2,2,2-trifluoroethoxy)propan-1-ol

C5H9F3O2 — CID 54592522

IUPAC3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESOCCCOCC(F)(F)F
InChIInChI=1S/C5H9F3O2/c6-5(7,8)4-10-3-1-2-9/h9H,1-4H2
InChIKeyRARMGHAEERVMCW-UHFFFAOYSA-N
MW158.12 g/mol
LogP0.95
Rot. Bonds4

About 3-(2,2,2-trifluoroethoxy)propan-1-ol

3-(2,2,2-trifluoroethoxy)propan-1-ol (PubChem CID 54592522) has the molecular formula C5H9F3O2 and a molecular weight of 158.12 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propan-1-ol
PubChem CID54592522
Molecular FormulaC5H9F3O2
Molecular Weight158.12 g/mol
Exact Mass158.06
IUPAC Name3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESOCCCOCC(F)(F)F
InChIInChI=1S/C5H9F3O2/c6-5(7,8)4-10-3-1-2-9/h9H,1-4H2
InChIKeyRARMGHAEERVMCW-UHFFFAOYSA-N
XLogP0.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.12
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,2,2-trifluoroethoxy)propan-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 3-(2,2,2-trifluoroethoxy)propan-1-ol?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propan-1-ol (CID 54592522) is 3-(2,2,2-trifluoroethoxy)propan-1-ol.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propan-1-ol?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propan-1-ol is OCCCOCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propan-1-ol?
The InChIKey is RARMGHAEERVMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O2/c6-5(7,8)4-10-3-1-2-9/h9H,1-4H2.
What are the key properties of 3-(2,2,2-trifluoroethoxy)propan-1-ol?
3-(2,2,2-trifluoroethoxy)propan-1-ol has a molecular weight of 158.12 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)propan-1-ol is sourced from PubChem (CID 54592522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).