3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde

C16H14F2O2 — CID 63534797

IUPAC3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde
SMILESCc1ccc(C)c(Oc2c(F)cc(C=O)cc2F)c1C
InChIInChI=1S/C16H14F2O2/c1-9-4-5-10(2)15(11(9)3)20-16-13(17)6-12(8-19)7-14(16)18/h4-8H,1-3H3
InChIKeyLDBQLQZZLZSYMS-UHFFFAOYSA-N
MW276.28 g/mol
LogP4.49
Rot. Bonds3

About 3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde

3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde (PubChem CID 63534797) has the molecular formula C16H14F2O2 and a molecular weight of 276.28 g/mol. Its IUPAC name is 3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde
PubChem CID63534797
Molecular FormulaC16H14F2O2
Molecular Weight276.28 g/mol
Exact Mass276.10
IUPAC Name3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde
SMILESCc1ccc(C)c(Oc2c(F)cc(C=O)cc2F)c1C
InChIInChI=1S/C16H14F2O2/c1-9-4-5-10(2)15(11(9)3)20-16-13(17)6-12(8-19)7-14(16)18/h4-8H,1-3H3
InChIKeyLDBQLQZZLZSYMS-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde?
The IUPAC name of 3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde (CID 63534797) is 3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde?
The canonical SMILES for 3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde is Cc1ccc(C)c(Oc2c(F)cc(C=O)cc2F)c1C.
What is the InChIKey of 3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde?
The InChIKey is LDBQLQZZLZSYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O2/c1-9-4-5-10(2)15(11(9)3)20-16-13(17)6-12(8-19)7-14(16)18/h4-8H,1-3H3.
What are the key properties of 3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde?
3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde has a molecular weight of 276.28 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2,3,6-trimethylphenoxy)benzaldehyde is sourced from PubChem (CID 63534797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).