3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine

C11H20F3NO2 — CID 113369122

IUPAC3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine
SMILESCC1CC(OC(CCN)C(F)(F)F)CC(C)O1
InChIInChI=1S/C11H20F3NO2/c1-7-5-9(6-8(2)16-7)17-10(3-4-15)11(12,13)14/h7-10H,3-6,15H2,1-2H3
InChIKeyBJRIUEGBCNTAHP-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.24
Rot. Bonds4

About 3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine

3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine (PubChem CID 113369122) has the molecular formula C11H20F3NO2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine
PubChem CID113369122
Molecular FormulaC11H20F3NO2
Molecular Weight255.28 g/mol
Exact Mass255.14
IUPAC Name3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine
SMILESCC1CC(OC(CCN)C(F)(F)F)CC(C)O1
InChIInChI=1S/C11H20F3NO2/c1-7-5-9(6-8(2)16-7)17-10(3-4-15)11(12,13)14/h7-10H,3-6,15H2,1-2H3
InChIKeyBJRIUEGBCNTAHP-UHFFFAOYSA-N
XLogP2.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine (CID 113369122) is 3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine is CC1CC(OC(CCN)C(F)(F)F)CC(C)O1.
What is the InChIKey of 3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine?
The InChIKey is BJRIUEGBCNTAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO2/c1-7-5-9(6-8(2)16-7)17-10(3-4-15)11(12,13)14/h7-10H,3-6,15H2,1-2H3.
What are the key properties of 3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine?
3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine has a molecular weight of 255.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyloxan-4-yl)oxy-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 113369122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).