3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde

C15H11F3O2 — CID 122475705

IUPAC3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
SMILESCc1cc(C=O)cc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C15H11F3O2/c1-10-6-11(9-19)8-13(7-10)12-2-4-14(5-3-12)20-15(16,17)18/h2-9H,1H3
InChIKeyBGXCRDLMGFAXRG-UHFFFAOYSA-N
MW280.25 g/mol
LogP4.37
Rot. Bonds3

About 3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde

3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde (PubChem CID 122475705) has the molecular formula C15H11F3O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde.

Molecular Properties

Compound Name3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
PubChem CID122475705
Molecular FormulaC15H11F3O2
Molecular Weight280.25 g/mol
Exact Mass280.07
IUPAC Name3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
SMILESCc1cc(C=O)cc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C15H11F3O2/c1-10-6-11(9-19)8-13(7-10)12-2-4-14(5-3-12)20-15(16,17)18/h2-9H,1H3
InChIKeyBGXCRDLMGFAXRG-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 54.37
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-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The IUPAC name of 3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde (CID 122475705) is 3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde.
What is the SMILES notation for 3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The canonical SMILES for 3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde is Cc1cc(C=O)cc(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The InChIKey is BGXCRDLMGFAXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2/c1-10-6-11(9-19)8-13(7-10)12-2-4-14(5-3-12)20-15(16,17)18/h2-9H,1H3.
What are the key properties of 3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde?
3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde has a molecular weight of 280.25 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde is sourced from PubChem (CID 122475705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).