N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine

C13H19BrFNO2S — CID 103787855

IUPACN-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(NCC(C)(C)S(C)(=O)=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNO2S/c1-9(11-6-5-10(15)7-12(11)14)16-8-13(2,3)19(4,17)18/h5-7,9,16H,8H2,1-4H3
InChIKeyXFCCKAZXFIIMDY-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.06
Rot. Bonds5

About N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine

N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 103787855) has the molecular formula C13H19BrFNO2S and a molecular weight of 352.27 g/mol. Its IUPAC name is N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID103787855
Molecular FormulaC13H19BrFNO2S
Molecular Weight352.27 g/mol
Exact Mass351.03
IUPAC NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(NCC(C)(C)S(C)(=O)=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNO2S/c1-9(11-6-5-10(15)7-12(11)14)16-8-13(2,3)19(4,17)18/h5-7,9,16H,8H2,1-4H3
InChIKeyXFCCKAZXFIIMDY-UHFFFAOYSA-N
XLogP3.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[1-(2-bromo-4-fluorophenyl)ethylamino]-2-methylpropan-2-yl]methanesulfonamide
CID 103902045
N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79552508
4-[1-(2-bromo-4-fluorophenyl)ethylamino]-3,3-dimethylbutan-1-ol
CID 103787544
2-[1-(2-bromo-4-fluorophenyl)ethylamino]-N-tert-butylacetamide
CID 103776829
5-[1-(2-bromo-4-fluorophenyl)ethylamino]-4,4-dimethylpentan-1-ol
CID 103898959
tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate
CID 103917117
N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79557984
2-bromo-N-[1-(2-bromo-4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 115717189
N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 83119908
N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 113261530
N-benzyl-1-(2-bromo-4-fluorophenyl)ethanamine
CID 103775782
N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 103904216

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine (CID 103787855) is N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine is CC(NCC(C)(C)S(C)(=O)=O)c1ccc(F)cc1Br.
What is the InChIKey of N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is XFCCKAZXFIIMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2S/c1-9(11-6-5-10(15)7-12(11)14)16-8-13(2,3)19(4,17)18/h5-7,9,16H,8H2,1-4H3.
What are the key properties of N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 352.27 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 103787855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).