(4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine

C6H11F2NO2S — CID 105452020

IUPAC(4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine
SMILESCC1(CN)CS(=O)(=O)CC1(F)F
InChIInChI=1S/C6H11F2NO2S/c1-5(2-9)3-12(10,11)4-6(5,7)8/h2-4,9H2,1H3
InChIKeyLYGOIRWPCWXGCS-UHFFFAOYSA-N
MW199.22 g/mol
LogP0.02
Rot. Bonds1

About (4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine

(4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine (PubChem CID 105452020) has the molecular formula C6H11F2NO2S and a molecular weight of 199.22 g/mol. Its IUPAC name is (4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound Name(4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine
PubChem CID105452020
Molecular FormulaC6H11F2NO2S
Molecular Weight199.22 g/mol
Exact Mass199.05
IUPAC Name(4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine
SMILESCC1(CN)CS(=O)(=O)CC1(F)F
InChIInChI=1S/C6H11F2NO2S/c1-5(2-9)3-12(10,11)4-6(5,7)8/h2-4,9H2,1H3
InChIKeyLYGOIRWPCWXGCS-UHFFFAOYSA-N
XLogP0.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 50.02
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
(4,4-Difluoro-1,1-dioxothiolan-3-yl)methanamine
CID 84769609
[3-(1,1-Difluoroethyl)-1,1-dioxothietan-3-yl]methanamine
CID 105452017
3-(2-Amino-1,1-difluoroethyl)-1lambda6-thiolane-1,1-dione
CID 105452022
[3-(2,2-Difluoroethyl)-1,1-dioxothiolan-3-yl]methanamine
CID 105466691
(4,4-Difluoro-3-methyl-1,1-dioxothian-3-yl)methanamine
CID 105466692
(3,3-Difluoro-4-methyl-1,1-dioxothian-4-yl)methanamine
CID 105466693
2,2-Difluoro-2-(3-fluoro-1,1-dioxothiolan-3-yl)ethanamine
CID 105470639
(4,4-Difluoro-1,1-dioxothiolan-3-yl)methanamine;hydrochloride
CID 105478552
2-[3-(Fluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine
CID 115020248
2-[3-(Difluoromethyl)-1,1-dioxothiolan-3-yl]ethanamine
CID 115028275

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of (4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine (CID 105452020) is (4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for (4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for (4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine is CC1(CN)CS(=O)(=O)CC1(F)F.
What is the InChIKey of (4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is LYGOIRWPCWXGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2S/c1-5(2-9)3-12(10,11)4-6(5,7)8/h2-4,9H2,1H3.
What are the key properties of (4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine?
(4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 199.22 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-methyl-1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 105452020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).