2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde

C8H2F6O — CID 19995606

IUPAC2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1c(F)c(F)cc(C(F)(F)F)c1F
InChIInChI=1S/C8H2F6O/c9-5-1-4(8(12,13)14)6(10)3(2-15)7(5)11/h1-2H
InChIKeyGENHPXMHBUUTDI-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.94
Rot. Bonds1

About 2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde

2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde (PubChem CID 19995606) has the molecular formula C8H2F6O and a molecular weight of 228.09 g/mol. Its IUPAC name is 2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde
PubChem CID19995606
Molecular FormulaC8H2F6O
Molecular Weight228.09 g/mol
Exact Mass228.00
IUPAC Name2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1c(F)c(F)cc(C(F)(F)F)c1F
InChIInChI=1S/C8H2F6O/c9-5-1-4(8(12,13)14)6(10)3(2-15)7(5)11/h1-2H
InChIKeyGENHPXMHBUUTDI-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde (CID 19995606) is 2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde is O=Cc1c(F)c(F)cc(C(F)(F)F)c1F.
What is the InChIKey of 2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde?
The InChIKey is GENHPXMHBUUTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F6O/c9-5-1-4(8(12,13)14)6(10)3(2-15)7(5)11/h1-2H.
What are the key properties of 2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde?
2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde has a molecular weight of 228.09 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 19995606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).