[3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine

C7H13F2NO2S — CID 105466691

IUPAC[3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine
SMILESNCC1(CC(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C7H13F2NO2S/c8-6(9)3-7(4-10)1-2-13(11,12)5-7/h6H,1-5,10H2
InChIKeyKDTKPWPKUUYGBM-UHFFFAOYSA-N
MW213.25 g/mol
LogP0.41
Rot. Bonds3

About [3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine

[3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 105466691) has the molecular formula C7H13F2NO2S and a molecular weight of 213.25 g/mol. Its IUPAC name is [3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine
PubChem CID105466691
Molecular FormulaC7H13F2NO2S
Molecular Weight213.25 g/mol
Exact Mass213.06
IUPAC Name[3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine
SMILESNCC1(CC(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C7H13F2NO2S/c8-6(9)3-7(4-10)1-2-13(11,12)5-7/h6H,1-5,10H2
InChIKeyKDTKPWPKUUYGBM-UHFFFAOYSA-N
XLogP0.41
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-Fluoro-1,1-dioxothiolan-3-yl)methanamine
CID 84765190
[3-(Fluoromethyl)-1,1-dioxothiolan-3-yl]methanamine
CID 84768420
2-(4-Fluoro-1,1-dioxothiolan-3-yl)ethanamine
CID 84768423
(4,4-Difluoro-1,1-dioxothiolan-3-yl)methanamine
CID 84769609
[4-(Fluoromethyl)-1,1-dioxothian-4-yl]methanamine
CID 84773584
2-(4,4-Difluoro-1,1-dioxothiolan-3-yl)ethanamine
CID 84775228
[1,1-Dioxo-4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine
CID 84794192
3-(2-Amino-1-fluoroethyl)-1lambda6-thiolane-1,1-dione
CID 105439418
2-(3-Fluoro-1,1-dioxothiolan-3-yl)ethanamine
CID 105439420
(3-Fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine
CID 105449128
(4,4-Difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine
CID 105452020
3-(2-Amino-1,1-difluoroethyl)-1lambda6-thiolane-1,1-dione
CID 105452022

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of [3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine (CID 105466691) is [3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for [3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for [3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine is NCC1(CC(F)F)CCS(=O)(=O)C1.
What is the InChIKey of [3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is KDTKPWPKUUYGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2S/c8-6(9)3-7(4-10)1-2-13(11,12)5-7/h6H,1-5,10H2.
What are the key properties of [3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine?
[3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 213.25 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 105466691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).