(2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde

C6H5BrFNO — CID 87650975

IUPAC(2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde
SMILESO=CC1=CC=CN[C@@]1(F)Br
InChIInChI=1S/C6H5BrFNO/c7-6(8)5(4-10)2-1-3-9-6/h1-4,9H/t6-/m1/s1
InChIKeyIDJFBDLSFOWZLU-ZCFIWIBFSA-N
MW206.01 g/mol
LogP1.25
Rot. Bonds1

About (2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde

(2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde (PubChem CID 87650975) has the molecular formula C6H5BrFNO and a molecular weight of 206.01 g/mol. Its IUPAC name is (2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name(2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde
PubChem CID87650975
Molecular FormulaC6H5BrFNO
Molecular Weight206.01 g/mol
Exact Mass204.95
IUPAC Name(2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde
SMILESO=CC1=CC=CN[C@@]1(F)Br
InChIInChI=1S/C6H5BrFNO/c7-6(8)5(4-10)2-1-3-9-6/h1-4,9H/t6-/m1/s1
InChIKeyIDJFBDLSFOWZLU-ZCFIWIBFSA-N
XLogP1.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.01
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde?
The IUPAC name of (2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde (CID 87650975) is (2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for (2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde?
The canonical SMILES for (2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde is O=CC1=CC=CN[C@@]1(F)Br.
What is the InChIKey of (2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde?
The InChIKey is IDJFBDLSFOWZLU-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H5BrFNO/c7-6(8)5(4-10)2-1-3-9-6/h1-4,9H/t6-/m1/s1.
What are the key properties of (2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde?
(2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde has a molecular weight of 206.01 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-2-fluoro-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 87650975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).