3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine

C11H14BrFN2O2S — CID 104776511

IUPAC3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine
SMILESNCC1(Nc2ccc(F)c(Br)c2)CCS(=O)(=O)C1
InChIInChI=1S/C11H14BrFN2O2S/c12-9-5-8(1-2-10(9)13)15-11(6-14)3-4-18(16,17)7-11/h1-2,5,15H,3-4,6-7,14H2
InChIKeyXVFHLEXHADWVKA-UHFFFAOYSA-N
MW337.21 g/mol
LogP1.52
Rot. Bonds3

About 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine

3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine (PubChem CID 104776511) has the molecular formula C11H14BrFN2O2S and a molecular weight of 337.21 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine
PubChem CID104776511
Molecular FormulaC11H14BrFN2O2S
Molecular Weight337.21 g/mol
Exact Mass335.99
IUPAC Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine
SMILESNCC1(Nc2ccc(F)c(Br)c2)CCS(=O)(=O)C1
InChIInChI=1S/C11H14BrFN2O2S/c12-9-5-8(1-2-10(9)13)15-11(6-14)3-4-18(16,17)7-11/h1-2,5,15H,3-4,6-7,14H2
InChIKeyXVFHLEXHADWVKA-UHFFFAOYSA-N
XLogP1.52
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine (CID 104776511) is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine is NCC1(Nc2ccc(F)c(Br)c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is XVFHLEXHADWVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O2S/c12-9-5-8(1-2-10(9)13)15-11(6-14)3-4-18(16,17)7-11/h1-2,5,15H,3-4,6-7,14H2.
What are the key properties of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine?
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 337.21 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 104776511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).