5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one

C11H12ClF2NO2S — CID 106492478

IUPAC5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one
SMILESCC(NCC1CC(F)(F)C(=O)O1)c1ccc(Cl)s1
InChIInChI=1S/C11H12ClF2NO2S/c1-6(8-2-3-9(12)18-8)15-5-7-4-11(13,14)10(16)17-7/h2-3,6-7,15H,4-5H2,1H3
InChIKeyNCZPCUNUQYIFPM-UHFFFAOYSA-N
MW295.74 g/mol
LogP3.00
Rot. Bonds4

About 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one

5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one (PubChem CID 106492478) has the molecular formula C11H12ClF2NO2S and a molecular weight of 295.74 g/mol. Its IUPAC name is 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one.

Molecular Properties

Compound Name5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one
PubChem CID106492478
Molecular FormulaC11H12ClF2NO2S
Molecular Weight295.74 g/mol
Exact Mass295.02
IUPAC Name5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one
SMILESCC(NCC1CC(F)(F)C(=O)O1)c1ccc(Cl)s1
InChIInChI=1S/C11H12ClF2NO2S/c1-6(8-2-3-9(12)18-8)15-5-7-4-11(13,14)10(16)17-7/h2-3,6-7,15H,4-5H2,1H3
InChIKeyNCZPCUNUQYIFPM-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one
CID 106046328
3,3-difluoro-5-[[1-(2-methylphenyl)ethylamino]methyl]oxolan-2-one
CID 106492499
5-[(1-cyclopentylethylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492650
1-(5-chlorothiophen-2-yl)-N-(2-fluoroethyl)ethanamine
CID 80696138
5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492953
5-[(2,2-dimethylhydrazinyl)methyl]-3,3-difluorooxolan-2-one
CID 106492839
1-(5-chlorothiophen-2-yl)-N-[(1-methylcyclopentyl)methyl]ethanamine
CID 63822376
N-[1-(5-chlorothiophen-2-yl)ethyl]but-2-yn-1-amine
CID 62309744
2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanol
CID 43439192
N'-[1-(5-chlorothiophen-2-yl)ethyl]ethane-1,2-diamine
CID 60887972
1-(5-chlorothiophen-2-yl)-N-[2-(oxan-2-yl)ethyl]ethanamine
CID 103983947
1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one?
The IUPAC name of 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one (CID 106492478) is 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one.
What is the SMILES notation for 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one?
The canonical SMILES for 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one is CC(NCC1CC(F)(F)C(=O)O1)c1ccc(Cl)s1.
What is the InChIKey of 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one?
The InChIKey is NCZPCUNUQYIFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO2S/c1-6(8-2-3-9(12)18-8)15-5-7-4-11(13,14)10(16)17-7/h2-3,6-7,15H,4-5H2,1H3.
What are the key properties of 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one?
5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one has a molecular weight of 295.74 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one is sourced from PubChem (CID 106492478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).