4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol

C9H15F3O2 — CID 103216945

IUPAC4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol
SMILESC=C(CC)CC(O)COCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-3-7(2)4-8(13)5-14-6-9(10,11)12/h8,13H,2-6H2,1H3
InChIKeyVRJYWRAGGBMAAH-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.28
Rot. Bonds6

About 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol

4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol (PubChem CID 103216945) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol.

Molecular Properties

Compound Name4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol
PubChem CID103216945
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol
SMILESC=C(CC)CC(O)COCC(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-3-7(2)4-8(13)5-14-6-9(10,11)12/h8,13H,2-6H2,1H3
InChIKeyVRJYWRAGGBMAAH-UHFFFAOYSA-N
XLogP2.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol?
The IUPAC name of 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol (CID 103216945) is 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol.
What is the SMILES notation for 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol?
The canonical SMILES for 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol is C=C(CC)CC(O)COCC(F)(F)F.
What is the InChIKey of 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol?
The InChIKey is VRJYWRAGGBMAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-3-7(2)4-8(13)5-14-6-9(10,11)12/h8,13H,2-6H2,1H3.
What are the key properties of 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol?
4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol has a molecular weight of 212.21 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-ol is sourced from PubChem (CID 103216945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).