N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine

C10H13BrFNOS — CID 115702492

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C10H13BrFNOS/c1-15(14)5-4-13-7-8-2-3-9(11)10(12)6-8/h2-3,6,13H,4-5,7H2,1H3
InChIKeyPQDBJLSOPFAWKW-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.06
Rot. Bonds5

About N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine

N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine (PubChem CID 115702492) has the molecular formula C10H13BrFNOS and a molecular weight of 294.19 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
PubChem CID115702492
Molecular FormulaC10H13BrFNOS
Molecular Weight294.19 g/mol
Exact Mass292.99
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C10H13BrFNOS/c1-15(14)5-4-13-7-8-2-3-9(11)10(12)6-8/h2-3,6,13H,4-5,7H2,1H3
InChIKeyPQDBJLSOPFAWKW-UHFFFAOYSA-N
XLogP2.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine 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

N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115702494
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650
2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 115632551
N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine
CID 97070832
N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81002298
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257
N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine
CID 115660120
N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 81002137
2-methylsulfinyl-N-(naphthalen-2-ylmethyl)ethanamine
CID 115632533
3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile
CID 81436799
3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide
CID 113409631
N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 78981347

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine (CID 115702492) is N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine is CS(=O)CCNCc1ccc(Br)c(F)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine?
The InChIKey is PQDBJLSOPFAWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNOS/c1-15(14)5-4-13-7-8-2-3-9(11)10(12)6-8/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine?
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine has a molecular weight of 294.19 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 115702492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).