2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine

C7H13F2NO2S — CID 115028275

IUPAC2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine
SMILESNCCC1(C(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C7H13F2NO2S/c8-6(9)7(1-3-10)2-4-13(11,12)5-7/h6H,1-5,10H2
InChIKeyRTDQCEGAZAXDPH-UHFFFAOYSA-N
MW213.25 g/mol
LogP0.41
Rot. Bonds3

About 2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine

2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine (PubChem CID 115028275) has the molecular formula C7H13F2NO2S and a molecular weight of 213.25 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine
PubChem CID115028275
Molecular FormulaC7H13F2NO2S
Molecular Weight213.25 g/mol
Exact Mass213.06
IUPAC Name2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine
SMILESNCCC1(C(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C7H13F2NO2S/c8-6(9)7(1-3-10)2-4-13(11,12)5-7/h6H,1-5,10H2
InChIKeyRTDQCEGAZAXDPH-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

2-(1,1-Dioxothiolan-3-yl)ethanamine
CID 200361
[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
2-(4,4-Difluoro-1,1-dioxothiolan-3-yl)ethanamine
CID 84775228
2-(3,3-Difluoro-1,1-dioxothian-4-yl)ethanamine
CID 84782747
[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-(4-Fluoro-1,1-dioxothiolan-3-yl)propan-1-amine
CID 105449125
3-(3-Amino-1-fluoropropyl)-1lambda6-thiolane-1,1-dione
CID 105449129
3-(1,1-Dioxothiolan-3-yl)-2-fluoropropan-1-amine
CID 105449130

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine?
The IUPAC name of 2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine (CID 115028275) is 2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine.
What is the SMILES notation for 2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine?
The canonical SMILES for 2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine is NCCC1(C(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine?
The InChIKey is RTDQCEGAZAXDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2S/c8-6(9)7(1-3-10)2-4-13(11,12)5-7/h6H,1-5,10H2.
What are the key properties of 2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine?
2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine 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 2-[3-(difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine is sourced from PubChem (CID 115028275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).