2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde

C9H10F2N2OS — CID 131142668

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(N2CCC(F)(F)C2)sc1C=O
InChIInChI=1S/C9H10F2N2OS/c1-6-7(4-14)15-8(12-6)13-3-2-9(10,11)5-13/h4H,2-3,5H2,1H3
InChIKeyQYNYXEKYCXXYAC-UHFFFAOYSA-N
MW232.25 g/mol
LogP2.11
Rot. Bonds2

About 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde

2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde (PubChem CID 131142668) has the molecular formula C9H10F2N2OS and a molecular weight of 232.25 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde
PubChem CID131142668
Molecular FormulaC9H10F2N2OS
Molecular Weight232.25 g/mol
Exact Mass232.05
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(N2CCC(F)(F)C2)sc1C=O
InChIInChI=1S/C9H10F2N2OS/c1-6-7(4-14)15-8(12-6)13-3-2-9(10,11)5-13/h4H,2-3,5H2,1H3
InChIKeyQYNYXEKYCXXYAC-UHFFFAOYSA-N
XLogP2.11
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.11
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 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde (CID 131142668) is 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde is Cc1nc(N2CCC(F)(F)C2)sc1C=O.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is QYNYXEKYCXXYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2OS/c1-6-7(4-14)15-8(12-6)13-3-2-9(10,11)5-13/h4H,2-3,5H2,1H3.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde?
2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 232.25 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 131142668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).