N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine

C12H17BrFNO2S — CID 79710055

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(C)(CNCc1cc(F)cc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C12H17BrFNO2S/c1-12(2,18(3,16)17)8-15-7-9-4-10(13)6-11(14)5-9/h4-6,15H,7-8H2,1-3H3
InChIKeyKGTVAXJRSOLQGA-UHFFFAOYSA-N
MW338.24 g/mol
LogP2.50
Rot. Bonds5

About N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine

N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 79710055) has the molecular formula C12H17BrFNO2S and a molecular weight of 338.24 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID79710055
Molecular FormulaC12H17BrFNO2S
Molecular Weight338.24 g/mol
Exact Mass337.01
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(C)(CNCc1cc(F)cc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C12H17BrFNO2S/c1-12(2,18(3,16)17)8-15-7-9-4-10(13)6-11(14)5-9/h4-6,15H,7-8H2,1-3H3
InChIKeyKGTVAXJRSOLQGA-UHFFFAOYSA-N
XLogP2.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-bromo-5-fluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 114283744
N-[(3-bromo-5-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760534
N-[(3,5-dichlorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79551707
N-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79551848
N-[(3,4-dibromophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 115693255
1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 114164721
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
N-[(3-bromo-5-fluorophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616722
N-[(5-fluoro-2-methylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 115968243
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 114505284
2-methyl-2-methylsulfonyl-N-(pyrimidin-5-ylmethyl)propan-1-amine
CID 79551978
methyl 3-[(3,5-difluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 86784839

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine (CID 79710055) is N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine is CC(C)(CNCc1cc(F)cc(Br)c1)S(C)(=O)=O.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is KGTVAXJRSOLQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2S/c1-12(2,18(3,16)17)8-15-7-9-4-10(13)6-11(14)5-9/h4-6,15H,7-8H2,1-3H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 338.24 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 79710055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).