6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde

C19H16FN3O — CID 86673483

IUPAC6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde
SMILESCc1cccc(C(F)(c2cccc(C)n2)c2cccc(C=O)n2)n1
InChIInChI=1S/C19H16FN3O/c1-13-6-3-9-16(21-13)19(20,17-10-4-7-14(2)22-17)18-11-5-8-15(12-24)23-18/h3-12H,1-2H3
InChIKeyNBRLFFJBURVXCQ-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.56
Rot. Bonds4

About 6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde

6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde (PubChem CID 86673483) has the molecular formula C19H16FN3O and a molecular weight of 321.36 g/mol. Its IUPAC name is 6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde
PubChem CID86673483
Molecular FormulaC19H16FN3O
Molecular Weight321.36 g/mol
Exact Mass321.13
IUPAC Name6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde
SMILESCc1cccc(C(F)(c2cccc(C)n2)c2cccc(C=O)n2)n1
InChIInChI=1S/C19H16FN3O/c1-13-6-3-9-16(21-13)19(20,17-10-4-7-14(2)22-17)18-11-5-8-15(12-24)23-18/h3-12H,1-2H3
InChIKeyNBRLFFJBURVXCQ-UHFFFAOYSA-N
XLogP3.56
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde?
The IUPAC name of 6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde (CID 86673483) is 6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde.
What is the SMILES notation for 6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde?
The canonical SMILES for 6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde is Cc1cccc(C(F)(c2cccc(C)n2)c2cccc(C=O)n2)n1.
What is the InChIKey of 6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde?
The InChIKey is NBRLFFJBURVXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O/c1-13-6-3-9-16(21-13)19(20,17-10-4-7-14(2)22-17)18-11-5-8-15(12-24)23-18/h3-12H,1-2H3.
What are the key properties of 6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde?
6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde has a molecular weight of 321.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[fluoro-bis(6-methyl-2-pyridinyl)methyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 86673483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).