2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde

C12H16F2N2OS — CID 170950946

IUPAC2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(C[C@@H]2CCN(CCC(F)F)C2)s1
InChIInChI=1S/C12H16F2N2OS/c13-11(14)2-4-16-3-1-9(7-16)5-12-15-6-10(8-17)18-12/h6,8-9,11H,1-5,7H2/t9-/m0/s1
InChIKeyXMAHXXMUXWSLFS-VIFPVBQESA-N
MW274.34 g/mol
LogP2.48
Rot. Bonds6

About 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde

2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde (PubChem CID 170950946) has the molecular formula C12H16F2N2OS and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde
PubChem CID170950946
Molecular FormulaC12H16F2N2OS
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(C[C@@H]2CCN(CCC(F)F)C2)s1
InChIInChI=1S/C12H16F2N2OS/c13-11(14)2-4-16-3-1-9(7-16)5-12-15-6-10(8-17)18-12/h6,8-9,11H,1-5,7H2/t9-/m0/s1
InChIKeyXMAHXXMUXWSLFS-VIFPVBQESA-N
XLogP2.48
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
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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Related Compounds

2-Cyclohexyl-1,3-thiazole-5-carbaldehyde
CID 61282684
2-(2-Methylpropyl)-1,3-thiazole-5-carbaldehyde
CID 61282885
2-Cyclobutyl-1,3-thiazole-5-carbaldehyde
CID 64984031
2-(1-Fluorocyclobutyl)-1,3-thiazole-5-carbaldehyde
CID 177798520
2-(3,3,3-Trifluoropropyl)-1,3-thiazole-5-carbaldehyde
CID 58378362
2-(4,4,4-Trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde
CID 58378435
2-(4,4-Difluorocyclohexyl)-1,3-thiazole-5-carbaldehyde
CID 123941630
3,8-Dimethyl-3,8-diazabicyclo[3.2.1]octane;ethane;2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carbaldehyde
CID 145332387
methyl 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
CID 170950818
2-[[1-(3-Fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde
CID 170950858
2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde
CID 170950881
2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde
CID 170950955

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde (CID 170950946) is 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(C[C@@H]2CCN(CCC(F)F)C2)s1.
What is the InChIKey of 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is XMAHXXMUXWSLFS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16F2N2OS/c13-11(14)2-4-16-3-1-9(7-16)5-12-15-6-10(8-17)18-12/h6,8-9,11H,1-5,7H2/t9-/m0/s1.
What are the key properties of 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde?
2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 274.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-(3,3-difluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 170950946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).