2-(3,4,5-trifluorophenyl)acetaldehyde

C8H5F3O — CID 53403555

IUPAC2-(3,4,5-trifluorophenyl)acetaldehyde
SMILESO=CCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C8H5F3O/c9-6-3-5(1-2-12)4-7(10)8(6)11/h2-4H,1H2
InChIKeyUWOQYJMJCAPGOD-UHFFFAOYSA-N
MW174.12 g/mol
LogP1.85
Rot. Bonds2

About 2-(3,4,5-trifluorophenyl)acetaldehyde

2-(3,4,5-trifluorophenyl)acetaldehyde (PubChem CID 53403555) has the molecular formula C8H5F3O and a molecular weight of 174.12 g/mol. Its IUPAC name is 2-(3,4,5-trifluorophenyl)acetaldehyde.

Molecular Properties

Compound Name2-(3,4,5-trifluorophenyl)acetaldehyde
PubChem CID53403555
Molecular FormulaC8H5F3O
Molecular Weight174.12 g/mol
Exact Mass174.03
IUPAC Name2-(3,4,5-trifluorophenyl)acetaldehyde
SMILESO=CCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C8H5F3O/c9-6-3-5(1-2-12)4-7(10)8(6)11/h2-4H,1H2
InChIKeyUWOQYJMJCAPGOD-UHFFFAOYSA-N
XLogP1.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.12
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trifluorophenyl)acetaldehyde?
The IUPAC name of 2-(3,4,5-trifluorophenyl)acetaldehyde (CID 53403555) is 2-(3,4,5-trifluorophenyl)acetaldehyde.
What is the SMILES notation for 2-(3,4,5-trifluorophenyl)acetaldehyde?
The canonical SMILES for 2-(3,4,5-trifluorophenyl)acetaldehyde is O=CCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(3,4,5-trifluorophenyl)acetaldehyde?
The InChIKey is UWOQYJMJCAPGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O/c9-6-3-5(1-2-12)4-7(10)8(6)11/h2-4H,1H2.
What are the key properties of 2-(3,4,5-trifluorophenyl)acetaldehyde?
2-(3,4,5-trifluorophenyl)acetaldehyde has a molecular weight of 174.12 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trifluorophenyl)acetaldehyde is sourced from PubChem (CID 53403555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).