2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine

C8H15F2NO2S — CID 105484632

IUPAC2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine
SMILESCNCC(F)(F)C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15F2NO2S/c1-11-6-8(9,10)7-2-4-14(12,13)5-3-7/h7,11H,2-6H2,1H3
InChIKeyNDCVJMANTOXVMG-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.67
Rot. Bonds3

About 2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine

2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine (PubChem CID 105484632) has the molecular formula C8H15F2NO2S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine
PubChem CID105484632
Molecular FormulaC8H15F2NO2S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine
SMILESCNCC(F)(F)C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15F2NO2S/c1-11-6-8(9,10)7-2-4-14(12,13)5-3-7/h7,11H,2-6H2,1H3
InChIKeyNDCVJMANTOXVMG-UHFFFAOYSA-N
XLogP0.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1,2,2,3-Pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile
CID 140569939
2-Methyl-3-propan-2-ylsulfonyl-4-propyl-6-(trifluoromethyl)piperidine
CID 156508692
3-(Trifluoromethylsulfonylmethyl)piperidine
CID 157475885
3-(2,2,2-Trifluoroethylsulfonylmethyl)piperidine
CID 160563827
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2,2,2-trifluoroethanamine
CID 62987551
1,1-dioxo-N-propyl-4-(trifluoromethyl)thian-4-amine
CID 66204565
N-ethyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine
CID 66206388
N-methyl-1,1-dioxo-4-(trifluoromethyl)thian-4-amine
CID 66206775
N-ethyl-1,1-dioxo-3-(trifluoromethyl)thian-3-amine
CID 66206799
4-(difluoromethyl)-N-methyl-1,1-dioxothian-4-amine
CID 80604202
4-(difluoromethyl)-N-ethyl-1,1-dioxothian-4-amine
CID 80604929
3-(difluoromethyl)-N-ethyl-1,1-dioxothian-3-amine
CID 80605051

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine (CID 105484632) is 2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine is CNCC(F)(F)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine?
The InChIKey is NDCVJMANTOXVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2S/c1-11-6-8(9,10)7-2-4-14(12,13)5-3-7/h7,11H,2-6H2,1H3.
What are the key properties of 2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine?
2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine has a molecular weight of 227.28 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine is sourced from PubChem (CID 105484632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).