3-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol

C9H18F3NO2 — CID 65393621

IUPAC3-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol
SMILESCC(O)C(C)(CN)CCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO2/c1-7(14)8(2,5-13)3-4-15-6-9(10,11)12/h7,14H,3-6,13H2,1-2H3
InChIKeyRJWGTFVEBUDVLR-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.30
Rot. Bonds6

About 3-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol

3-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol (PubChem CID 65393621) has the molecular formula C9H18F3NO2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol.

Molecular Properties

Compound Name3-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol
PubChem CID65393621
Molecular FormulaC9H18F3NO2
Molecular Weight229.24 g/mol
Exact Mass229.13
IUPAC Name3-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol
SMILESCC(O)C(C)(CN)CCOCC(F)(F)F
InChIInChI=1S/C9H18F3NO2/c1-7(14)8(2,5-13)3-4-15-6-9(10,11)12/h7,14H,3-6,13H2,1-2H3
InChIKeyRJWGTFVEBUDVLR-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

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)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol?
The IUPAC name of 3-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol (CID 65393621) is 3-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol.
What is the SMILES notation for 3-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol?
The canonical SMILES for 3-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol is CC(O)C(C)(CN)CCOCC(F)(F)F.
What is the InChIKey of 3-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol?
The InChIKey is RJWGTFVEBUDVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2/c1-7(14)8(2,5-13)3-4-15-6-9(10,11)12/h7,14H,3-6,13H2,1-2H3.
What are the key properties of 3-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol?
3-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-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-(aminomethyl)-3-methyl-5-(2,2,2-trifluoroethoxy)pentan-2-ol is sourced from PubChem (CID 65393621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).