N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine

C13H19ClFNO2S — CID 75471673

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine
SMILESCC(CNC(C)c1ccc(F)c(Cl)c1)CS(C)(=O)=O
InChIInChI=1S/C13H19ClFNO2S/c1-9(8-19(3,17)18)7-16-10(2)11-4-5-13(15)12(14)6-11/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyIGJKJJFXTKBLRO-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.81
Rot. Bonds6

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine (PubChem CID 75471673) has the molecular formula C13H19ClFNO2S and a molecular weight of 307.82 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine
PubChem CID75471673
Molecular FormulaC13H19ClFNO2S
Molecular Weight307.82 g/mol
Exact Mass307.08
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine
SMILESCC(CNC(C)c1ccc(F)c(Cl)c1)CS(C)(=O)=O
InChIInChI=1S/C13H19ClFNO2S/c1-9(8-19(3,17)18)7-16-10(2)11-4-5-13(15)12(14)6-11/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyIGJKJJFXTKBLRO-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
CID 64629577
N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine
CID 75471654
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine
CID 113368479
methyl 2-[1-(3-chloro-4-fluorophenyl)ethylamino]acetate
CID 43200173
N-benzyl-1-(3-chloro-4-fluorophenyl)ethanamine
CID 43200174
1-(3-chloro-4-fluorophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43200190
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 43108630
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
CID 43139693
1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
CID 113262788
1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 43590710
1-(3-chloro-4-fluorophenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 55182167

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine (CID 75471673) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine is CC(CNC(C)c1ccc(F)c(Cl)c1)CS(C)(=O)=O.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine?
The InChIKey is IGJKJJFXTKBLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2S/c1-9(8-19(3,17)18)7-16-10(2)11-4-5-13(15)12(14)6-11/h4-6,9-10,16H,7-8H2,1-3H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine has a molecular weight of 307.82 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 75471673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).