2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium

C15H25F3N2O2+2 — CID 78225972

IUPAC2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium
SMILESCOCCCC[C@@H]([NH2+]OCC[NH3+])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H23F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8,14,20H,2-4,9-11,19H2,1H3/p+2/t14-/m1/s1
InChIKeyYRZGJIRORHVLNO-CQSZACIVSA-P
MW322.37 g/mol
LogP1.30
Rot. Bonds10

About 2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium

2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium (PubChem CID 78225972) has the molecular formula C15H25F3N2O2+2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium.

Molecular Properties

Compound Name2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium
PubChem CID78225972
Molecular FormulaC15H25F3N2O2+2
Molecular Weight322.37 g/mol
Exact Mass322.19
IUPAC Name2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium
SMILESCOCCCC[C@@H]([NH2+]OCC[NH3+])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H23F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8,14,20H,2-4,9-11,19H2,1H3/p+2/t14-/m1/s1
InChIKeyYRZGJIRORHVLNO-CQSZACIVSA-P
XLogP1.30
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium?
The IUPAC name of 2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium (CID 78225972) is 2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium.
What is the SMILES notation for 2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium?
The canonical SMILES for 2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium is COCCCC[C@@H]([NH2+]OCC[NH3+])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium?
The InChIKey is YRZGJIRORHVLNO-CQSZACIVSA-P. The full InChI is InChI=1S/C15H23F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8,14,20H,2-4,9-11,19H2,1H3/p+2/t14-/m1/s1.
What are the key properties of 2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium?
2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium has a molecular weight of 322.37 g/mol, XLogP of 1.30, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethoxy-[(1R)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl]azanium is sourced from PubChem (CID 78225972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).