[2-formyl-4-(trifluoromethyl)phenyl]oxidanium

C8H6F3O2+ — CID 147170716

IUPAC[2-formyl-4-(trifluoromethyl)phenyl]oxidanium
SMILESO=Cc1cc(C(F)(F)F)ccc1[OH2+]
InChIInChI=1S/C8H5F3O2/c9-8(10,11)6-1-2-7(13)5(3-6)4-12/h1-4,13H/p+1
InChIKeyBXQPCQLNANMZFL-UHFFFAOYSA-O
MW191.13 g/mol
LogP1.96
Rot. Bonds1

About [2-formyl-4-(trifluoromethyl)phenyl]oxidanium

[2-formyl-4-(trifluoromethyl)phenyl]oxidanium (PubChem CID 147170716) has the molecular formula C8H6F3O2+ and a molecular weight of 191.13 g/mol. Its IUPAC name is [2-formyl-4-(trifluoromethyl)phenyl]oxidanium.

Molecular Properties

Compound Name[2-formyl-4-(trifluoromethyl)phenyl]oxidanium
PubChem CID147170716
Molecular FormulaC8H6F3O2+
Molecular Weight191.13 g/mol
Exact Mass191.03
IUPAC Name[2-formyl-4-(trifluoromethyl)phenyl]oxidanium
SMILESO=Cc1cc(C(F)(F)F)ccc1[OH2+]
InChIInChI=1S/C8H5F3O2/c9-8(10,11)6-1-2-7(13)5(3-6)4-12/h1-4,13H/p+1
InChIKeyBXQPCQLNANMZFL-UHFFFAOYSA-O
XLogP1.96
TPSA39.97 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.13
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-formyl-4-(trifluoromethyl)phenyl]oxidanium?
The IUPAC name of [2-formyl-4-(trifluoromethyl)phenyl]oxidanium (CID 147170716) is [2-formyl-4-(trifluoromethyl)phenyl]oxidanium.
What is the SMILES notation for [2-formyl-4-(trifluoromethyl)phenyl]oxidanium?
The canonical SMILES for [2-formyl-4-(trifluoromethyl)phenyl]oxidanium is O=Cc1cc(C(F)(F)F)ccc1[OH2+].
What is the InChIKey of [2-formyl-4-(trifluoromethyl)phenyl]oxidanium?
The InChIKey is BXQPCQLNANMZFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H5F3O2/c9-8(10,11)6-1-2-7(13)5(3-6)4-12/h1-4,13H/p+1.
What are the key properties of [2-formyl-4-(trifluoromethyl)phenyl]oxidanium?
[2-formyl-4-(trifluoromethyl)phenyl]oxidanium has a molecular weight of 191.13 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-4-(trifluoromethyl)phenyl]oxidanium is sourced from PubChem (CID 147170716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).