N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine

C7H13F2NO2S — CID 61058644

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine
SMILESO=S1(=O)CCC(CNCC(F)F)C1
InChIInChI=1S/C7H13F2NO2S/c8-7(9)4-10-3-6-1-2-13(11,12)5-6/h6-7,10H,1-5H2
InChIKeyCTOKKTBUAQHVOV-UHFFFAOYSA-N
MW213.25 g/mol
LogP0.28
Rot. Bonds4

About N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine

N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine (PubChem CID 61058644) has the molecular formula C7H13F2NO2S and a molecular weight of 213.25 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine
PubChem CID61058644
Molecular FormulaC7H13F2NO2S
Molecular Weight213.25 g/mol
Exact Mass213.06
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine
SMILESO=S1(=O)CCC(CNCC(F)F)C1
InChIInChI=1S/C7H13F2NO2S/c8-7(9)4-10-3-6-1-2-13(11,12)5-6/h6-7,10H,1-5H2
InChIKeyCTOKKTBUAQHVOV-UHFFFAOYSA-N
XLogP0.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine (CID 61058644) is N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine is O=S1(=O)CCC(CNCC(F)F)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine?
The InChIKey is CTOKKTBUAQHVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2S/c8-7(9)4-10-3-6-1-2-13(11,12)5-6/h6-7,10H,1-5H2.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine?
N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine has a molecular weight of 213.25 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 61058644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).