3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol

C9H19F2NO2 — CID 106811580

IUPAC3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol
SMILESCCC(O)(CN)CCCOCC(F)F
InChIInChI=1S/C9H19F2NO2/c1-2-9(13,7-12)4-3-5-14-6-8(10)11/h8,13H,2-7,12H2,1H3
InChIKeyAAYXWKKOXFBPSA-UHFFFAOYSA-N
MW211.25 g/mol
LogP1.15
Rot. Bonds8

About 3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol

3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol (PubChem CID 106811580) has the molecular formula C9H19F2NO2 and a molecular weight of 211.25 g/mol. Its IUPAC name is 3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol
PubChem CID106811580
Molecular FormulaC9H19F2NO2
Molecular Weight211.25 g/mol
Exact Mass211.14
IUPAC Name3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol
SMILESCCC(O)(CN)CCCOCC(F)F
InChIInChI=1S/C9H19F2NO2/c1-2-9(13,7-12)4-3-5-14-6-8(10)11/h8,13H,2-7,12H2,1H3
InChIKeyAAYXWKKOXFBPSA-UHFFFAOYSA-N
XLogP1.15
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol?
The IUPAC name of 3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol (CID 106811580) is 3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol.
What is the SMILES notation for 3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol?
The canonical SMILES for 3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol is CCC(O)(CN)CCCOCC(F)F.
What is the InChIKey of 3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol?
The InChIKey is AAYXWKKOXFBPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2NO2/c1-2-9(13,7-12)4-3-5-14-6-8(10)11/h8,13H,2-7,12H2,1H3.
What are the key properties of 3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol?
3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol has a molecular weight of 211.25 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-(2,2-difluoroethoxy)hexan-3-ol is sourced from PubChem (CID 106811580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).