5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde

C14H11BrFNO2 — CID 58110767

IUPAC5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde
SMILESC[C@@H](c1ccc(F)cc1)n1cc(C=O)cc(Br)c1=O
InChIInChI=1S/C14H11BrFNO2/c1-9(11-2-4-12(16)5-3-11)17-7-10(8-18)6-13(15)14(17)19/h2-9H,1H3/t9-/m0/s1
InChIKeyFBDPKVOAROZXHI-VIFPVBQESA-N
MW324.15 g/mol
LogP3.17
Rot. Bonds3

About 5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde

5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde (PubChem CID 58110767) has the molecular formula C14H11BrFNO2 and a molecular weight of 324.15 g/mol. Its IUPAC name is 5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde
PubChem CID58110767
Molecular FormulaC14H11BrFNO2
Molecular Weight324.15 g/mol
Exact Mass323.00
IUPAC Name5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde
SMILESC[C@@H](c1ccc(F)cc1)n1cc(C=O)cc(Br)c1=O
InChIInChI=1S/C14H11BrFNO2/c1-9(11-2-4-12(16)5-3-11)17-7-10(8-18)6-13(15)14(17)19/h2-9H,1H3/t9-/m0/s1
InChIKeyFBDPKVOAROZXHI-VIFPVBQESA-N
XLogP3.17
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde?
The IUPAC name of 5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde (CID 58110767) is 5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde.
What is the SMILES notation for 5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde?
The canonical SMILES for 5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde is C[C@@H](c1ccc(F)cc1)n1cc(C=O)cc(Br)c1=O.
What is the InChIKey of 5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde?
The InChIKey is FBDPKVOAROZXHI-VIFPVBQESA-N. The full InChI is InChI=1S/C14H11BrFNO2/c1-9(11-2-4-12(16)5-3-11)17-7-10(8-18)6-13(15)14(17)19/h2-9H,1H3/t9-/m0/s1.
What are the key properties of 5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde?
5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde has a molecular weight of 324.15 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxopyridine-3-carbaldehyde is sourced from PubChem (CID 58110767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).