3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide

C13H15F2NO2S — CID 71804832

IUPAC3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide
SMILESCOC1(CNC(=O)c2ccc(F)c(F)c2)CCSC1
InChIInChI=1S/C13H15F2NO2S/c1-18-13(4-5-19-8-13)7-16-12(17)9-2-3-10(14)11(15)6-9/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyQVGPNIRKONHCOD-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.22
Rot. Bonds4

About 3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide

3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide (PubChem CID 71804832) has the molecular formula C13H15F2NO2S and a molecular weight of 287.33 g/mol. Its IUPAC name is 3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide
PubChem CID71804832
Molecular FormulaC13H15F2NO2S
Molecular Weight287.33 g/mol
Exact Mass287.08
IUPAC Name3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide
SMILESCOC1(CNC(=O)c2ccc(F)c(F)c2)CCSC1
InChIInChI=1S/C13H15F2NO2S/c1-18-13(4-5-19-8-13)7-16-12(17)9-2-3-10(14)11(15)6-9/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyQVGPNIRKONHCOD-UHFFFAOYSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide (CID 71804832) is 3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide is COC1(CNC(=O)c2ccc(F)c(F)c2)CCSC1.
What is the InChIKey of 3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide?
The InChIKey is QVGPNIRKONHCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2S/c1-18-13(4-5-19-8-13)7-16-12(17)9-2-3-10(14)11(15)6-9/h2-3,6H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide?
3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide has a molecular weight of 287.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(3-methoxythiolan-3-yl)methyl]benzamide is sourced from PubChem (CID 71804832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).