3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol

C11H21F3O2 — CID 62914427

IUPAC3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol
SMILESCC(C)C(CCCOCC(F)(F)F)C(C)O
InChIInChI=1S/C11H21F3O2/c1-8(2)10(9(3)15)5-4-6-16-7-11(12,13)14/h8-10,15H,4-7H2,1-3H3
InChIKeyCANLOJJVVCEHBB-UHFFFAOYSA-N
MW242.28 g/mol
LogP3.00
Rot. Bonds7

About 3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol

3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol (PubChem CID 62914427) has the molecular formula C11H21F3O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol.

Molecular Properties

Compound Name3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol
PubChem CID62914427
Molecular FormulaC11H21F3O2
Molecular Weight242.28 g/mol
Exact Mass242.15
IUPAC Name3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol
SMILESCC(C)C(CCCOCC(F)(F)F)C(C)O
InChIInChI=1S/C11H21F3O2/c1-8(2)10(9(3)15)5-4-6-16-7-11(12,13)14/h8-10,15H,4-7H2,1-3H3
InChIKeyCANLOJJVVCEHBB-UHFFFAOYSA-N
XLogP3.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.00
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 3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol?
The IUPAC name of 3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol (CID 62914427) is 3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol.
What is the SMILES notation for 3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol?
The canonical SMILES for 3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol is CC(C)C(CCCOCC(F)(F)F)C(C)O.
What is the InChIKey of 3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol?
The InChIKey is CANLOJJVVCEHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3O2/c1-8(2)10(9(3)15)5-4-6-16-7-11(12,13)14/h8-10,15H,4-7H2,1-3H3.
What are the key properties of 3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol?
3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol has a molecular weight of 242.28 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-(2,2,2-trifluoroethoxy)hexan-2-ol is sourced from PubChem (CID 62914427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).