4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol

C9H17F3O2 — CID 63559724

IUPAC4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol
SMILESCCC(O)C(C)CCOCC(F)(F)F
InChIInChI=1S/C9H17F3O2/c1-3-8(13)7(2)4-5-14-6-9(10,11)12/h7-8,13H,3-6H2,1-2H3
InChIKeyNEPYUJHLOYBVLW-UHFFFAOYSA-N
MW214.23 g/mol
LogP2.36
Rot. Bonds6

About 4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol

4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol (PubChem CID 63559724) has the molecular formula C9H17F3O2 and a molecular weight of 214.23 g/mol. Its IUPAC name is 4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol.

Molecular Properties

Compound Name4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol
PubChem CID63559724
Molecular FormulaC9H17F3O2
Molecular Weight214.23 g/mol
Exact Mass214.12
IUPAC Name4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol
SMILESCCC(O)C(C)CCOCC(F)(F)F
InChIInChI=1S/C9H17F3O2/c1-3-8(13)7(2)4-5-14-6-9(10,11)12/h7-8,13H,3-6H2,1-2H3
InChIKeyNEPYUJHLOYBVLW-UHFFFAOYSA-N
XLogP2.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-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 4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol?
The IUPAC name of 4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol (CID 63559724) is 4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol.
What is the SMILES notation for 4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol?
The canonical SMILES for 4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol is CCC(O)C(C)CCOCC(F)(F)F.
What is the InChIKey of 4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol?
The InChIKey is NEPYUJHLOYBVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O2/c1-3-8(13)7(2)4-5-14-6-9(10,11)12/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol?
4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol has a molecular weight of 214.23 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2,2,2-trifluoroethoxy)hexan-3-ol is sourced from PubChem (CID 63559724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).