6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde

C21H21FN2O — CID 156648659

IUPAC6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde
SMILESCN(Cc1ccc(CC2=CC=CCC2)nc1C=O)c1ccccc1F
InChIInChI=1S/C21H21FN2O/c1-24(21-10-6-5-9-19(21)22)14-17-11-12-18(23-20(17)15-25)13-16-7-3-2-4-8-16/h2-3,5-7,9-12,15H,4,8,13-14H2,1H3
InChIKeyLVQPLAYMZGDOBT-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.49
Rot. Bonds6

About 6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde

6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde (PubChem CID 156648659) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde
PubChem CID156648659
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde
SMILESCN(Cc1ccc(CC2=CC=CCC2)nc1C=O)c1ccccc1F
InChIInChI=1S/C21H21FN2O/c1-24(21-10-6-5-9-19(21)22)14-17-11-12-18(23-20(17)15-25)13-16-7-3-2-4-8-16/h2-3,5-7,9-12,15H,4,8,13-14H2,1H3
InChIKeyLVQPLAYMZGDOBT-UHFFFAOYSA-N
XLogP4.49
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,3-Dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
CID 24808495
(5-(Aminomethyl)-4-(4-fluorophenyl)-6-methylpyridin-2-yl)(pyrrolidin-1-yl)methanone
CID 51356958
(3-Fluorophenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone
CID 57574919
5-Cyclopropyl-6-(4-fluoro-benzyl)-pyridine-2-carboxylic acid tert-butyl-methyl-amide
CID 90203577
[6-(4-Fluorobenzoyl)-2-pyridyl]-(4-fluorophenyl)methanone
CID 365542
1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
CID 675432
[5-Cyclopropyl-6-(4-fluoro-benzyl)-pyridin-2-yl]-(4,4-dimethyl-piperidin-1-yl)-methanone
CID 76284102
4-Phenylpyridine-2-carboxaldehyde
CID 12217654
6-(4-Fluorophenyl)-2-pyridinecarboxaldehyde
CID 16217950
3-Methylquinoline-2-carbaldehyde
CID 22832126
US11718612, Example 49
CID 156146649
3-(6-Formylpyridin-2-yl)benzonitrile
CID 1519480

Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde?
The IUPAC name of 6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde (CID 156648659) is 6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde.
What is the SMILES notation for 6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde?
The canonical SMILES for 6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde is CN(Cc1ccc(CC2=CC=CCC2)nc1C=O)c1ccccc1F.
What is the InChIKey of 6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde?
The InChIKey is LVQPLAYMZGDOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-24(21-10-6-5-9-19(21)22)14-17-11-12-18(23-20(17)15-25)13-16-7-3-2-4-8-16/h2-3,5-7,9-12,15H,4,8,13-14H2,1H3.
What are the key properties of 6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde?
6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde has a molecular weight of 336.41 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexa-1,3-dien-1-ylmethyl)-3-[(2-fluoro-N-methylanilino)methyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 156648659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).