2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine

C13H17BrFNO2S — CID 115843641

IUPAC2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine
SMILESNC(Cc1cc(F)ccc1Br)C1CCCCS1(=O)=O
InChIInChI=1S/C13H17BrFNO2S/c14-11-5-4-10(15)7-9(11)8-12(16)13-3-1-2-6-19(13,17)18/h4-5,7,12-13H,1-3,6,8,16H2
InChIKeySCJZEOAYIATMNT-UHFFFAOYSA-N
MW350.25 g/mol
LogP2.43
Rot. Bonds3

About 2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine

2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine (PubChem CID 115843641) has the molecular formula C13H17BrFNO2S and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine
PubChem CID115843641
Molecular FormulaC13H17BrFNO2S
Molecular Weight350.25 g/mol
Exact Mass349.01
IUPAC Name2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine
SMILESNC(Cc1cc(F)ccc1Br)C1CCCCS1(=O)=O
InChIInChI=1S/C13H17BrFNO2S/c14-11-5-4-10(15)7-9(11)8-12(16)13-3-1-2-6-19(13,17)18/h4-5,7,12-13H,1-3,6,8,16H2
InChIKeySCJZEOAYIATMNT-UHFFFAOYSA-N
XLogP2.43
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine 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

2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 104519961
1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol
CID 115838262
2-(2-bromo-5-fluorophenyl)-1-cycloheptyl-N-methylethanamine
CID 65398871
1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine
CID 104520115
2-(2-bromo-5-fluorophenyl)-1-(oxolan-3-yl)ethanamine
CID 65330516
2-(5-chlorothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 115841541
(2S)-1-(2-bromo-5-fluorophenyl)propan-2-amine
CID 71270516
2-(2-bromo-5-fluorophenyl)-1-(1-methylcyclopentyl)ethanamine
CID 115843507
1-(7-bicyclo[4.1.0]heptanyl)-2-(2-bromo-5-fluorophenyl)-N-ethylethanamine
CID 115843516
2-(2-bromo-5-fluorophenyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 115843812
3-(2-bromo-5-fluorophenyl)-1-cyclohexyl-1-ethoxypropan-2-amine
CID 116771947
2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
CID 115822685

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine (CID 115843641) is 2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine is NC(Cc1cc(F)ccc1Br)C1CCCCS1(=O)=O.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine?
The InChIKey is SCJZEOAYIATMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2S/c14-11-5-4-10(15)7-9(11)8-12(16)13-3-1-2-6-19(13,17)18/h4-5,7,12-13H,1-3,6,8,16H2.
What are the key properties of 2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine?
2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine has a molecular weight of 350.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine is sourced from PubChem (CID 115843641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).