2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine

C13H22F3N3O2 — CID 65172140

IUPAC2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cnc(C)n1CCCOCC(F)(F)F
InChIInChI=1S/C13H22F3N3O2/c1-11-18-9-12(8-17-4-7-20-2)19(11)5-3-6-21-10-13(14,15)16/h9,17H,3-8,10H2,1-2H3
InChIKeyPUDLRNRAPNSKIU-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.90
Rot. Bonds10

About 2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine

2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine (PubChem CID 65172140) has the molecular formula C13H22F3N3O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine
PubChem CID65172140
Molecular FormulaC13H22F3N3O2
Molecular Weight309.33 g/mol
Exact Mass309.17
IUPAC Name2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cnc(C)n1CCCOCC(F)(F)F
InChIInChI=1S/C13H22F3N3O2/c1-11-18-9-12(8-17-4-7-20-2)19(11)5-3-6-21-10-13(14,15)16/h9,17H,3-8,10H2,1-2H3
InChIKeyPUDLRNRAPNSKIU-UHFFFAOYSA-N
XLogP1.90
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine (CID 65172140) is 2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine is COCCNCc1cnc(C)n1CCCOCC(F)(F)F.
What is the InChIKey of 2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine?
The InChIKey is PUDLRNRAPNSKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O2/c1-11-18-9-12(8-17-4-7-20-2)19(11)5-3-6-21-10-13(14,15)16/h9,17H,3-8,10H2,1-2H3.
What are the key properties of 2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine?
2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine has a molecular weight of 309.33 g/mol, XLogP of 1.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]imidazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 65172140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).