N-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine

C13H19F3N2O — CID 55093466

IUPACN-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCNC(CCCOCC(F)(F)F)c1ncccc1C
InChIInChI=1S/C13H19F3N2O/c1-10-5-3-7-18-12(10)11(17-2)6-4-8-19-9-13(14,15)16/h3,5,7,11,17H,4,6,8-9H2,1-2H3
InChIKeyYHMOUNZEWQCCNG-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.01
Rot. Bonds7

About N-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine

N-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 55093466) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is N-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound NameN-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID55093466
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC NameN-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCNC(CCCOCC(F)(F)F)c1ncccc1C
InChIInChI=1S/C13H19F3N2O/c1-10-5-3-7-18-12(10)11(17-2)6-4-8-19-9-13(14,15)16/h3,5,7,11,17H,4,6,8-9H2,1-2H3
InChIKeyYHMOUNZEWQCCNG-UHFFFAOYSA-N
XLogP3.01
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
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 N-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of N-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine (CID 55093466) is N-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for N-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for N-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine is CNC(CCCOCC(F)(F)F)c1ncccc1C.
What is the InChIKey of N-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is YHMOUNZEWQCCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-10-5-3-7-18-12(10)11(17-2)6-4-8-19-9-13(14,15)16/h3,5,7,11,17H,4,6,8-9H2,1-2H3.
What are the key properties of N-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine?
N-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 276.30 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methyl-2-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 55093466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).