3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol

C9H18F3NO2 — CID 114357803

IUPAC3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol
SMILESCC(C)CC(N)C(CO)OCC(F)(F)F
InChIInChI=1S/C9H18F3NO2/c1-6(2)3-7(13)8(4-14)15-5-9(10,11)12/h6-8,14H,3-5,13H2,1-2H3
InChIKeyWFYYQKPYISQMBE-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.30
Rot. Bonds6

About 3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol

3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol (PubChem CID 114357803) has the molecular formula C9H18F3NO2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol.

Molecular Properties

Compound Name3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol
PubChem CID114357803
Molecular FormulaC9H18F3NO2
Molecular Weight229.24 g/mol
Exact Mass229.13
IUPAC Name3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol
SMILESCC(C)CC(N)C(CO)OCC(F)(F)F
InChIInChI=1S/C9H18F3NO2/c1-6(2)3-7(13)8(4-14)15-5-9(10,11)12/h6-8,14H,3-5,13H2,1-2H3
InChIKeyWFYYQKPYISQMBE-UHFFFAOYSA-N
XLogP1.30
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol?
The IUPAC name of 3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol (CID 114357803) is 3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol.
What is the SMILES notation for 3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol?
The canonical SMILES for 3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol is CC(C)CC(N)C(CO)OCC(F)(F)F.
What is the InChIKey of 3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol?
The InChIKey is WFYYQKPYISQMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2/c1-6(2)3-7(13)8(4-14)15-5-9(10,11)12/h6-8,14H,3-5,13H2,1-2H3.
What are the key properties of 3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol?
3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol has a molecular weight of 229.24 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-2-(2,2,2-trifluoroethoxy)hexan-1-ol is sourced from PubChem (CID 114357803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).