3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol

C9H18F3NO2 — CID 65051244

IUPAC3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol
SMILESCCC(CC)(CN)OCC(O)C(F)(F)F
InChIInChI=1S/C9H18F3NO2/c1-3-8(4-2,6-13)15-5-7(14)9(10,11)12/h7,14H,3-6,13H2,1-2H3
InChIKeyKAYRBRUSSOCREA-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.44
Rot. Bonds6

About 3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol

3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 65051244) has the molecular formula C9H18F3NO2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol
PubChem CID65051244
Molecular FormulaC9H18F3NO2
Molecular Weight229.24 g/mol
Exact Mass229.13
IUPAC Name3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol
SMILESCCC(CC)(CN)OCC(O)C(F)(F)F
InChIInChI=1S/C9H18F3NO2/c1-3-8(4-2,6-13)15-5-7(14)9(10,11)12/h7,14H,3-6,13H2,1-2H3
InChIKeyKAYRBRUSSOCREA-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol (CID 65051244) is 3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol is CCC(CC)(CN)OCC(O)C(F)(F)F.
What is the InChIKey of 3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KAYRBRUSSOCREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2/c1-3-8(4-2,6-13)15-5-7(14)9(10,11)12/h7,14H,3-6,13H2,1-2H3.
What are the key properties of 3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol?
3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 229.24 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)pentan-3-yloxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 65051244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).