2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine

C13H18F3NO2 — CID 159482734

IUPAC2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine
SMILESCC(C)(N)CCOc1ccccc1OCC(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-12(2,17)7-8-18-10-5-3-4-6-11(10)19-9-13(14,15)16/h3-6H,7-9,17H2,1-2H3
InChIKeyZRYMBWXZQFIYDO-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.13
Rot. Bonds6

About 2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine

2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine (PubChem CID 159482734) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine.

Molecular Properties

Compound Name2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine
PubChem CID159482734
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine
SMILESCC(C)(N)CCOc1ccccc1OCC(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-12(2,17)7-8-18-10-5-3-4-6-11(10)19-9-13(14,15)16/h3-6H,7-9,17H2,1-2H3
InChIKeyZRYMBWXZQFIYDO-UHFFFAOYSA-N
XLogP3.13
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine?
The IUPAC name of 2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine (CID 159482734) is 2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine.
What is the SMILES notation for 2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine?
The canonical SMILES for 2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine is CC(C)(N)CCOc1ccccc1OCC(F)(F)F.
What is the InChIKey of 2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine?
The InChIKey is ZRYMBWXZQFIYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-12(2,17)7-8-18-10-5-3-4-6-11(10)19-9-13(14,15)16/h3-6H,7-9,17H2,1-2H3.
What are the key properties of 2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine?
2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine has a molecular weight of 277.29 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(2,2,2-trifluoroethoxy)phenoxy]butan-2-amine is sourced from PubChem (CID 159482734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).