1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine

C12H17F3N2O2 — CID 106705649

IUPAC1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine
SMILESCc1ccc(OCOCC(F)(F)F)c(CC(C)N)n1
InChIInChI=1S/C12H17F3N2O2/c1-8(16)5-10-11(4-3-9(2)17-10)19-7-18-6-12(13,14)15/h3-4,8H,5-7,16H2,1-2H3
InChIKeyZLZZOANRHMFJEJ-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.19
Rot. Bonds6

About 1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine

1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine (PubChem CID 106705649) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine.

Molecular Properties

Compound Name1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine
PubChem CID106705649
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine
SMILESCc1ccc(OCOCC(F)(F)F)c(CC(C)N)n1
InChIInChI=1S/C12H17F3N2O2/c1-8(16)5-10-11(4-3-9(2)17-10)19-7-18-6-12(13,14)15/h3-4,8H,5-7,16H2,1-2H3
InChIKeyZLZZOANRHMFJEJ-UHFFFAOYSA-N
XLogP2.19
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine?
The IUPAC name of 1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine (CID 106705649) is 1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine.
What is the SMILES notation for 1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine?
The canonical SMILES for 1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine is Cc1ccc(OCOCC(F)(F)F)c(CC(C)N)n1.
What is the InChIKey of 1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine?
The InChIKey is ZLZZOANRHMFJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-8(16)5-10-11(4-3-9(2)17-10)19-7-18-6-12(13,14)15/h3-4,8H,5-7,16H2,1-2H3.
What are the key properties of 1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine?
1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine has a molecular weight of 278.27 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]propan-2-amine is sourced from PubChem (CID 106705649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).