2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine

C13H18FNO2S — CID 79439602

IUPAC2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine
SMILESCNCC(c1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18FNO2S/c1-15-8-12(10-6-7-18(16,17)9-10)11-4-2-3-5-13(11)14/h2-5,10,12,15H,6-9H2,1H3
InChIKeyJLWKSZALQXYZIT-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.56
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine

2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine (PubChem CID 79439602) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine
PubChem CID79439602
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine
SMILESCNCC(c1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18FNO2S/c1-15-8-12(10-6-7-18(16,17)9-10)11-4-2-3-5-13(11)14/h2-5,10,12,15H,6-9H2,1H3
InChIKeyJLWKSZALQXYZIT-UHFFFAOYSA-N
XLogP1.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 79448612
3-(2-chloro-6-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-methylpropan-1-amine
CID 62528437
N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43177596
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-fluorophenyl)propan-1-amine
CID 62530233
1-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethanol
CID 82279875
2-(1,1-dioxothian-4-yl)-N-methyl-2-pyridin-2-ylethanamine
CID 116821405
2-(1,1-dioxothiolan-3-yl)-N-methyl-4-phenoxybutan-1-amine
CID 62528237
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 105119761
2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine
CID 83139103
N-[2-cyclopropyl-2-(2-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 104819491
N-[2-cycloheptyl-2-(2-fluorophenyl)ethyl]propan-2-amine
CID 82933173
N-[2-cyclopropyl-2-(2-fluorophenyl)ethyl]propan-1-amine
CID 104819492

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine (CID 79439602) is 2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine is CNCC(c1ccccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine?
The InChIKey is JLWKSZALQXYZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-15-8-12(10-6-7-18(16,17)9-10)11-4-2-3-5-13(11)14/h2-5,10,12,15H,6-9H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine?
2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine has a molecular weight of 271.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 79439602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).