N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine

C11H15BrFNOS — CID 115702494

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCS(=O)CCCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C11H15BrFNOS/c1-16(15)6-2-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyQBNGZDYXCOIXAU-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.45
Rot. Bonds6

About N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine

N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine (PubChem CID 115702494) has the molecular formula C11H15BrFNOS and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
PubChem CID115702494
Molecular FormulaC11H15BrFNOS
Molecular Weight308.22 g/mol
Exact Mass307.00
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCS(=O)CCCNCc1ccc(Br)c(F)c1
InChIInChI=1S/C11H15BrFNOS/c1-16(15)6-2-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyQBNGZDYXCOIXAU-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115702492
2,6-difluoro-4-[(3-methylsulfinylpropylamino)methyl]phenol
CID 113251430
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086
N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632808
N-[(4-bromo-3-fluorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491476
N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81002298
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650
N-[2-[(4-bromo-3-fluorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 81002137
2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 115632551
3-[(4-bromo-3-fluorophenyl)methylamino]propanenitrile
CID 81436799
3-[(4-bromo-3-fluorophenyl)methylamino]-N-ethylpropanamide
CID 113409631

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine (CID 115702494) is N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine is CS(=O)CCCNCc1ccc(Br)c(F)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is QBNGZDYXCOIXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNOS/c1-16(15)6-2-5-14-8-9-3-4-10(12)11(13)7-9/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine?
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 308.22 g/mol, XLogP of 2.45, 6 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]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115702494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).