2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride

C15H22ClF3N2O2 — CID 24848756

IUPAC2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride
SMILESCOCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C15H21F3N2O2.ClH/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;/h5-8H,2-4,9-11,19H2,1H3;1H/b20-14+;
InChIKeyCPKIMVFCZWPFCJ-RANVTSCRSA-N
MW354.80 g/mol
LogP3.62
Rot. Bonds9

About 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride

2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride (PubChem CID 24848756) has the molecular formula C15H22ClF3N2O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride
PubChem CID24848756
Molecular FormulaC15H22ClF3N2O2
Molecular Weight354.80 g/mol
Exact Mass354.13
IUPAC Name2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride
SMILESCOCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C15H21F3N2O2.ClH/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;/h5-8H,2-4,9-11,19H2,1H3;1H/b20-14+;
InChIKeyCPKIMVFCZWPFCJ-RANVTSCRSA-N
XLogP3.62
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride?
The IUPAC name of 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride (CID 24848756) is 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride.
What is the SMILES notation for 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride?
The canonical SMILES for 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride is COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride?
The InChIKey is CPKIMVFCZWPFCJ-RANVTSCRSA-N. The full InChI is InChI=1S/C15H21F3N2O2.ClH/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;/h5-8H,2-4,9-11,19H2,1H3;1H/b20-14+;.
What are the key properties of 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride?
2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride has a molecular weight of 354.80 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine;hydrochloride is sourced from PubChem (CID 24848756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).