1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde

C14H19F2N3O — CID 170000900

IUPAC1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde
SMILESCC(F)(F)CCc1cncc(N2CCC(C=O)CC2)n1
InChIInChI=1S/C14H19F2N3O/c1-14(15,16)5-2-12-8-17-9-13(18-12)19-6-3-11(10-20)4-7-19/h8-11H,2-7H2,1H3
InChIKeyHUAUYAHUPUFDBK-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.48
Rot. Bonds5

About 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde

1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde (PubChem CID 170000900) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde
PubChem CID170000900
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC Name1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde
SMILESCC(F)(F)CCc1cncc(N2CCC(C=O)CC2)n1
InChIInChI=1S/C14H19F2N3O/c1-14(15,16)5-2-12-8-17-9-13(18-12)19-6-3-11(10-20)4-7-19/h8-11H,2-7H2,1H3
InChIKeyHUAUYAHUPUFDBK-UHFFFAOYSA-N
XLogP2.48
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.48
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 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde (CID 170000900) is 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde is CC(F)(F)CCc1cncc(N2CCC(C=O)CC2)n1.
What is the InChIKey of 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde?
The InChIKey is HUAUYAHUPUFDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-14(15,16)5-2-12-8-17-9-13(18-12)19-6-3-11(10-20)4-7-19/h8-11H,2-7H2,1H3.
What are the key properties of 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde?
1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde has a molecular weight of 283.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,3-difluorobutyl)pyrazin-2-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 170000900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).