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

C7H13F2NO2S — CID 81039850

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-2,2-difluoroethanamine
SMILESO=S1(=O)CCCC1CNCC(F)F
InChIInChI=1S/C7H13F2NO2S/c8-7(9)5-10-4-6-2-1-3-13(6,11)12/h6-7,10H,1-5H2
InChIKeyFWAZQRCQXUHBIR-UHFFFAOYSA-N
MW213.25 g/mol
LogP0.42
Rot. Bonds4

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

N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-difluoroethanamine (PubChem CID 81039850) has the molecular formula C7H13F2NO2S and a molecular weight of 213.25 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-2,2-difluoroethanamine
PubChem CID81039850
Molecular FormulaC7H13F2NO2S
Molecular Weight213.25 g/mol
Exact Mass213.06
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-2,2-difluoroethanamine
SMILESO=S1(=O)CCCC1CNCC(F)F
InChIInChI=1S/C7H13F2NO2S/c8-7(9)5-10-4-6-2-1-3-13(6,11)12/h6-7,10H,1-5H2
InChIKeyFWAZQRCQXUHBIR-UHFFFAOYSA-N
XLogP0.42
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 ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Difluoromethanesulfonylpiperidine hydrochloride
CID 154814546
1-Methanidyl-4-(trifluoromethylsulfonyl)piperidin-1-ium
CID 57868235
4-(Trifluoromethylsulfonyl)piperidine
CID 66596407
N-(2-fluoroethyl)-3-(4,4,5,5,5-pentafluoropentylsulfonyl)propan-1-amine
CID 86696821
3-(4,4,5,5,5-pentafluoropentylsulfonyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 86696826
N-(2,2-difluoroethyl)-3-(4,4,5,5,5-pentafluoropentylsulfonyl)propan-1-amine
CID 86696827
N-methyl-3-[(3,3,3-trifluoropropyl)sulphonyl]propane-1-amine
CID 86696859
N-methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine
CID 86696867
N-methyl-5-[(4,4,5,5,5-pentafluoropentyl)sulphonyl]pentane-1-amine
CID 89615841
(2S)-2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidine
CID 117927712
(2S)-2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine
CID 117927753
(S)-2-(3-((3,3,3-Trifluoropropyl)sulfonyl)propyl)pyrrolidine
CID 117927771

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-difluoroethanamine (CID 81039850) is N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-difluoroethanamine is O=S1(=O)CCCC1CNCC(F)F.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-difluoroethanamine?
The InChIKey is FWAZQRCQXUHBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2S/c8-7(9)5-10-4-6-2-1-3-13(6,11)12/h6-7,10H,1-5H2.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-difluoroethanamine?
N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-difluoroethanamine has a molecular weight of 213.25 g/mol, XLogP of 0.42, 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-2-yl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 81039850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).