4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol

C9H18F3NO2 — CID 115665816

IUPAC4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol
SMILESCC(O)CCN(C)CCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO2/c1-8(14)3-4-13(2)5-6-15-7-9(10,11)12/h8,14H,3-7H2,1-2H3
InChIKeyHVUWEJQMVKWCFI-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.27
Rot. Bonds7

About 4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol

4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol (PubChem CID 115665816) has the molecular formula C9H18F3NO2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol.

Molecular Properties

Compound Name4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol
PubChem CID115665816
Molecular FormulaC9H18F3NO2
Molecular Weight229.24 g/mol
Exact Mass229.13
IUPAC Name4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol
SMILESCC(O)CCN(C)CCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO2/c1-8(14)3-4-13(2)5-6-15-7-9(10,11)12/h8,14H,3-7H2,1-2H3
InChIKeyHVUWEJQMVKWCFI-UHFFFAOYSA-N
XLogP1.27
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
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 4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol?
The IUPAC name of 4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol (CID 115665816) is 4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol.
What is the SMILES notation for 4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol?
The canonical SMILES for 4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol is CC(O)CCN(C)CCOCC(F)(F)F.
What is the InChIKey of 4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol?
The InChIKey is HVUWEJQMVKWCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2/c1-8(14)3-4-13(2)5-6-15-7-9(10,11)12/h8,14H,3-7H2,1-2H3.
What are the key properties of 4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol?
4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol has a molecular weight of 229.24 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butan-2-ol is sourced from PubChem (CID 115665816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).