3,4-difluoro-2-(4-methylphenoxy)benzaldehyde

C14H10F2O2 — CID 86652967

IUPAC3,4-difluoro-2-(4-methylphenoxy)benzaldehyde
SMILESCc1ccc(Oc2c(C=O)ccc(F)c2F)cc1
InChIInChI=1S/C14H10F2O2/c1-9-2-5-11(6-3-9)18-14-10(8-17)4-7-12(15)13(14)16/h2-8H,1H3
InChIKeyNTESLMRRKDZCQS-UHFFFAOYSA-N
MW248.23 g/mol
LogP3.88
Rot. Bonds3

About 3,4-difluoro-2-(4-methylphenoxy)benzaldehyde

3,4-difluoro-2-(4-methylphenoxy)benzaldehyde (PubChem CID 86652967) has the molecular formula C14H10F2O2 and a molecular weight of 248.23 g/mol. Its IUPAC name is 3,4-difluoro-2-(4-methylphenoxy)benzaldehyde.

Molecular Properties

Compound Name3,4-difluoro-2-(4-methylphenoxy)benzaldehyde
PubChem CID86652967
Molecular FormulaC14H10F2O2
Molecular Weight248.23 g/mol
Exact Mass248.06
IUPAC Name3,4-difluoro-2-(4-methylphenoxy)benzaldehyde
SMILESCc1ccc(Oc2c(C=O)ccc(F)c2F)cc1
InChIInChI=1S/C14H10F2O2/c1-9-2-5-11(6-3-9)18-14-10(8-17)4-7-12(15)13(14)16/h2-8H,1H3
InChIKeyNTESLMRRKDZCQS-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 53.88
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 3,4-difluoro-2-(4-methylphenoxy)benzaldehyde?
The IUPAC name of 3,4-difluoro-2-(4-methylphenoxy)benzaldehyde (CID 86652967) is 3,4-difluoro-2-(4-methylphenoxy)benzaldehyde.
What is the SMILES notation for 3,4-difluoro-2-(4-methylphenoxy)benzaldehyde?
The canonical SMILES for 3,4-difluoro-2-(4-methylphenoxy)benzaldehyde is Cc1ccc(Oc2c(C=O)ccc(F)c2F)cc1.
What is the InChIKey of 3,4-difluoro-2-(4-methylphenoxy)benzaldehyde?
The InChIKey is NTESLMRRKDZCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O2/c1-9-2-5-11(6-3-9)18-14-10(8-17)4-7-12(15)13(14)16/h2-8H,1H3.
What are the key properties of 3,4-difluoro-2-(4-methylphenoxy)benzaldehyde?
3,4-difluoro-2-(4-methylphenoxy)benzaldehyde has a molecular weight of 248.23 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(4-methylphenoxy)benzaldehyde is sourced from PubChem (CID 86652967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).