6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde

C12H13BrClFN2O2 — CID 87354352

IUPAC6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde
SMILESC[C@@H]1CN(c2c(C=O)nc(Br)c(F)c2Cl)C[C@H](C)O1
InChIInChI=1S/C12H13BrClFN2O2/c1-6-3-17(4-7(2)19-6)11-8(5-18)16-12(13)10(15)9(11)14/h5-7H,3-4H2,1-2H3/t6-,7+
InChIKeyQPMRVVPJLJNSGD-KNVOCYPGSA-N
MW351.60 g/mol
LogP3.06
Rot. Bonds2

About 6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde

6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde (PubChem CID 87354352) has the molecular formula C12H13BrClFN2O2 and a molecular weight of 351.60 g/mol. Its IUPAC name is 6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde
PubChem CID87354352
Molecular FormulaC12H13BrClFN2O2
Molecular Weight351.60 g/mol
Exact Mass349.98
IUPAC Name6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde
SMILESC[C@@H]1CN(c2c(C=O)nc(Br)c(F)c2Cl)C[C@H](C)O1
InChIInChI=1S/C12H13BrClFN2O2/c1-6-3-17(4-7(2)19-6)11-8(5-18)16-12(13)10(15)9(11)14/h5-7H,3-4H2,1-2H3/t6-,7+
InChIKeyQPMRVVPJLJNSGD-KNVOCYPGSA-N
XLogP3.06
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.60
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde?
The IUPAC name of 6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde (CID 87354352) is 6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde.
What is the SMILES notation for 6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde?
The canonical SMILES for 6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde is C[C@@H]1CN(c2c(C=O)nc(Br)c(F)c2Cl)C[C@H](C)O1.
What is the InChIKey of 6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde?
The InChIKey is QPMRVVPJLJNSGD-KNVOCYPGSA-N. The full InChI is InChI=1S/C12H13BrClFN2O2/c1-6-3-17(4-7(2)19-6)11-8(5-18)16-12(13)10(15)9(11)14/h5-7H,3-4H2,1-2H3/t6-,7+.
What are the key properties of 6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde?
6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde has a molecular weight of 351.60 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-2-carbaldehyde is sourced from PubChem (CID 87354352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).