N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine

C12H16F3NO2S — CID 115848221

IUPACN-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine
SMILESCCNC(CCS(C)(=O)=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H16F3NO2S/c1-3-16-10(6-7-19(2,17)18)8-4-5-9(13)12(15)11(8)14/h4-5,10,16H,3,6-7H2,1-2H3
InChIKeyZXAHHAYILOEJIZ-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.19
Rot. Bonds6

About N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine

N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine (PubChem CID 115848221) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine
PubChem CID115848221
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC NameN-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine
SMILESCCNC(CCS(C)(=O)=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H16F3NO2S/c1-3-16-10(6-7-19(2,17)18)8-4-5-9(13)12(15)11(8)14/h4-5,10,16H,3,6-7H2,1-2H3
InChIKeyZXAHHAYILOEJIZ-UHFFFAOYSA-N
XLogP2.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.19
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

N-ethyl-1-(2-fluoro-4-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 115848474
3-cyclopropyl-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 104994836
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
CID 82810385
N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 115605867
N-ethyl-2-(2-methylpropylsulfanyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 65134970
3-(2,2-difluoroethoxy)-N-ethyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 103149624
N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 115848347
N-ethyl-1-(2-methyl-3-pyridinyl)-3-methylsulfonylpropan-1-amine
CID 114984281
2-(4-chlorophenyl)-N-ethyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 62964463
1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 107539486
N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 115855108
N-ethyl-2-thiophen-2-yl-1-(2,3,4-trifluorophenyl)ethanamine
CID 55156959

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The IUPAC name of N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine (CID 115848221) is N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine.
What is the SMILES notation for N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The canonical SMILES for N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine is CCNC(CCS(C)(=O)=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
The InChIKey is ZXAHHAYILOEJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-3-16-10(6-7-19(2,17)18)8-4-5-9(13)12(15)11(8)14/h4-5,10,16H,3,6-7H2,1-2H3.
What are the key properties of N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine?
N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine has a molecular weight of 295.33 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methylsulfonyl-1-(2,3,4-trifluorophenyl)propan-1-amine is sourced from PubChem (CID 115848221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).