2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal

C14H11BrFNO — CID 174738830

IUPAC2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal
SMILESCC(C=O)(c1ccc(F)cc1)c1cc(Br)ccn1
InChIInChI=1S/C14H11BrFNO/c1-14(9-18,10-2-4-12(16)5-3-10)13-8-11(15)6-7-17-13/h2-9H,1H3
InChIKeyGVTRMMWKJWIBKC-UHFFFAOYSA-N
MW308.15 g/mol
LogP3.49
Rot. Bonds3

About 2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal

2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal (PubChem CID 174738830) has the molecular formula C14H11BrFNO and a molecular weight of 308.15 g/mol. Its IUPAC name is 2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal.

Molecular Properties

Compound Name2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal
PubChem CID174738830
Molecular FormulaC14H11BrFNO
Molecular Weight308.15 g/mol
Exact Mass307.00
IUPAC Name2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal
SMILESCC(C=O)(c1ccc(F)cc1)c1cc(Br)ccn1
InChIInChI=1S/C14H11BrFNO/c1-14(9-18,10-2-4-12(16)5-3-10)13-8-11(15)6-7-17-13/h2-9H,1H3
InChIKeyGVTRMMWKJWIBKC-UHFFFAOYSA-N
XLogP3.49
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 53.49
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 2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal?
The IUPAC name of 2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal (CID 174738830) is 2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal.
What is the SMILES notation for 2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal?
The canonical SMILES for 2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal is CC(C=O)(c1ccc(F)cc1)c1cc(Br)ccn1.
What is the InChIKey of 2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal?
The InChIKey is GVTRMMWKJWIBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO/c1-14(9-18,10-2-4-12(16)5-3-10)13-8-11(15)6-7-17-13/h2-9H,1H3.
What are the key properties of 2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal?
2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal has a molecular weight of 308.15 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-pyridinyl)-2-(4-fluorophenyl)propanal is sourced from PubChem (CID 174738830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).