N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

C12H15BrFNO2S — CID 81038401

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESO=S1(=O)CCCC1CNCc1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO2S/c13-12-6-10(14)4-3-9(12)7-15-8-11-2-1-5-18(11,16)17/h3-4,6,11,15H,1-2,5,7-8H2
InChIKeyUGOAMKPBOIDMER-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.26
Rot. Bonds4

About N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine

N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (PubChem CID 81038401) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
PubChem CID81038401
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESO=S1(=O)CCCC1CNCc1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO2S/c13-12-6-10(14)4-3-9(12)7-15-8-11-2-1-5-18(11,16)17/h3-4,6,11,15H,1-2,5,7-8H2
InChIKeyUGOAMKPBOIDMER-UHFFFAOYSA-N
XLogP2.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine with MolForge

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

Launch Full Analysis

Related Compounds

1-(1,1-dioxothiolan-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]methanamine
CID 81038538
1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 113356263
N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81041699
1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine
CID 102876520
1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 81038578
N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 71916404
N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-chlorocyclohexyl)methanamine
CID 65024730
N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43199306
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039565
1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine
CID 81040864
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide
CID 81041232
2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile
CID 81038557

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine (CID 81038401) is N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is O=S1(=O)CCCC1CNCc1ccc(F)cc1Br.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
The InChIKey is UGOAMKPBOIDMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c13-12-6-10(14)4-3-9(12)7-15-8-11-2-1-5-18(11,16)17/h3-4,6,11,15H,1-2,5,7-8H2.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine?
N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine has a molecular weight of 336.23 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine is sourced from PubChem (CID 81038401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).