N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

C13H19FN2O2S — CID 107113173

IUPACN-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(Cc1cccc(CN)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19FN2O2S/c1-16(12-5-6-19(17,18)9-12)8-11-4-2-3-10(7-15)13(11)14/h2-4,12H,5-9,15H2,1H3
InChIKeyQVKAQQKORVICBY-UHFFFAOYSA-N
MW286.37 g/mol
LogP0.90
Rot. Bonds4

About N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 107113173) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID107113173
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC NameN-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(Cc1cccc(CN)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19FN2O2S/c1-16(12-5-6-19(17,18)9-12)8-11-4-2-3-10(7-15)13(11)14/h2-4,12H,5-9,15H2,1H3
InChIKeyQVKAQQKORVICBY-UHFFFAOYSA-N
XLogP0.90
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 107119372
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117783
1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide
CID 43648691
N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 62427777
N-methyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 115463785
(3S)-N-methyl-1,1-dioxo-N-(quinolin-8-ylmethyl)thiolan-3-amine
CID 51598744
N-[[4-(aminomethyl)-5-methylfuran-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 55073902
N-[2-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 43648575
methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate
CID 104824404
N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 43817865
N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63783247

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 107113173) is N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(Cc1cccc(CN)c1F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is QVKAQQKORVICBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-16(12-5-6-19(17,18)9-12)8-11-4-2-3-10(7-15)13(11)14/h2-4,12H,5-9,15H2,1H3.
What are the key properties of N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 286.37 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 107113173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).