N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine

C10H12F3NO2S — CID 115605867

IUPACN-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine
SMILESCNC(CS(C)(=O)=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C10H12F3NO2S/c1-14-8(5-17(2,15)16)6-3-4-7(11)10(13)9(6)12/h3-4,8,14H,5H2,1-2H3
InChIKeyIMNXOTOIRNYFMC-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.41
Rot. Bonds4

About N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine

N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine (PubChem CID 115605867) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine
PubChem CID115605867
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC NameN-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine
SMILESCNC(CS(C)(=O)=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C10H12F3NO2S/c1-14-8(5-17(2,15)16)6-3-4-7(11)10(13)9(6)12/h3-4,8,14H,5H2,1-2H3
InChIKeyIMNXOTOIRNYFMC-UHFFFAOYSA-N
XLogP1.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-fluorophenyl)-N-methyl-2-methylsulfonylethanamine
CID 105022440
1-(2,4-difluorophenyl)-N-methyl-2-methylsulfonylethanamine
CID 62802366
N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 115848221
3-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 105146480
2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 66140362
2-(5-bromo-2-fluorophenyl)-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 115839656
1-(4-ethylphenyl)-N-methyl-2-methylsulfonylethanamine
CID 62543737
1-(2-ethoxyphenyl)-N-methyl-2-methylsulfonylethanamine
CID 62786081
1-(2-fluoro-3-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 115848387
1-(3-fluoro-5-methylphenyl)-N-methyl-2-methylsulfonylethanamine
CID 105016325
N-methyl-2-(1-methylimidazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 105011558
[2-methylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]hydrazine
CID 105213752

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine?
The IUPAC name of N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine (CID 115605867) is N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine.
What is the SMILES notation for N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine?
The canonical SMILES for N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine is CNC(CS(C)(=O)=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine?
The InChIKey is IMNXOTOIRNYFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-14-8(5-17(2,15)16)6-3-4-7(11)10(13)9(6)12/h3-4,8,14H,5H2,1-2H3.
What are the key properties of N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine?
N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine has a molecular weight of 267.27 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine is sourced from PubChem (CID 115605867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).