[1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium

C15H13F3NO2+ — CID 162555739

IUPAC[1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium
SMILES[H]/[O+]=C(/Cc1ccnc(-c2ccc(C(F)(F)F)cc2)c1)OC
InChIInChI=1S/C15H12F3NO2/c1-21-14(20)9-10-6-7-19-13(8-10)11-2-4-12(5-3-11)15(16,17)18/h2-8H,9H2,1H3/p+1
InChIKeyOEYJLSDPHSHAPQ-UHFFFAOYSA-O
MW296.27 g/mol
LogP3.46
Rot. Bonds3

About [1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium

[1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium (PubChem CID 162555739) has the molecular formula C15H13F3NO2+ and a molecular weight of 296.27 g/mol. Its IUPAC name is [1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium.

Molecular Properties

Compound Name[1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium
PubChem CID162555739
Molecular FormulaC15H13F3NO2+
Molecular Weight296.27 g/mol
Exact Mass296.09
IUPAC Name[1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium
SMILES[H]/[O+]=C(/Cc1ccnc(-c2ccc(C(F)(F)F)cc2)c1)OC
InChIInChI=1S/C15H12F3NO2/c1-21-14(20)9-10-6-7-19-13(8-10)11-2-4-12(5-3-11)15(16,17)18/h2-8H,9H2,1H3/p+1
InChIKeyOEYJLSDPHSHAPQ-UHFFFAOYSA-O
XLogP3.46
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium?
The IUPAC name of [1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium (CID 162555739) is [1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium.
What is the SMILES notation for [1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium?
The canonical SMILES for [1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium is [H]/[O+]=C(/Cc1ccnc(-c2ccc(C(F)(F)F)cc2)c1)OC.
What is the InChIKey of [1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium?
The InChIKey is OEYJLSDPHSHAPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12F3NO2/c1-21-14(20)9-10-6-7-19-13(8-10)11-2-4-12(5-3-11)15(16,17)18/h2-8H,9H2,1H3/p+1.
What are the key properties of [1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium?
[1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium has a molecular weight of 296.27 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]ethylidene]oxidanium is sourced from PubChem (CID 162555739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).