2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde

C15H11BrF2O2 — CID 144744868

IUPAC2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde
SMILESCOc1ccc(C(C=O)c2cc(Br)c(F)cc2F)cc1
InChIInChI=1S/C15H11BrF2O2/c1-20-10-4-2-9(3-5-10)12(8-19)11-6-13(16)15(18)7-14(11)17/h2-8,12H,1H3
InChIKeyGTJMXDHDQZXJRW-UHFFFAOYSA-N
MW341.15 g/mol
LogP4.07
Rot. Bonds4

About 2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde

2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde (PubChem CID 144744868) has the molecular formula C15H11BrF2O2 and a molecular weight of 341.15 g/mol. Its IUPAC name is 2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde
PubChem CID144744868
Molecular FormulaC15H11BrF2O2
Molecular Weight341.15 g/mol
Exact Mass339.99
IUPAC Name2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde
SMILESCOc1ccc(C(C=O)c2cc(Br)c(F)cc2F)cc1
InChIInChI=1S/C15H11BrF2O2/c1-20-10-4-2-9(3-5-10)12(8-19)11-6-13(16)15(18)7-14(11)17/h2-8,12H,1H3
InChIKeyGTJMXDHDQZXJRW-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde?
The IUPAC name of 2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde (CID 144744868) is 2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde?
The canonical SMILES for 2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde is COc1ccc(C(C=O)c2cc(Br)c(F)cc2F)cc1.
What is the InChIKey of 2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde?
The InChIKey is GTJMXDHDQZXJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2O2/c1-20-10-4-2-9(3-5-10)12(8-19)11-6-13(16)15(18)7-14(11)17/h2-8,12H,1H3.
What are the key properties of 2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde?
2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde has a molecular weight of 341.15 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-difluorophenyl)-2-(4-methoxyphenyl)acetaldehyde is sourced from PubChem (CID 144744868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).