3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine

C13H18F3NO2S — CID 62603368

IUPAC3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine
SMILESCCCNC(CCS(C)(=O)=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H18F3NO2S/c1-3-5-17-12(4-6-20(2,18)19)9-7-10(14)13(16)11(15)8-9/h7-8,12,17H,3-6H2,1-2H3
InChIKeyYMHMHXHHVLJYME-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.58
Rot. Bonds7

About 3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine

3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine (PubChem CID 62603368) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine
PubChem CID62603368
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine
SMILESCCCNC(CCS(C)(=O)=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H18F3NO2S/c1-3-5-17-12(4-6-20(2,18)19)9-7-10(14)13(16)11(15)8-9/h7-8,12,17H,3-6H2,1-2H3
InChIKeyYMHMHXHHVLJYME-UHFFFAOYSA-N
XLogP2.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.58
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-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 62601882
5-methyl-N-propyl-1-(3,4,5-trifluorophenyl)hexan-1-amine
CID 83161134
1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820918
1-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192278
3-methylsulfonyl-N-propyl-1-(2,4,6-trimethylphenyl)propan-1-amine
CID 115848516
4-ethylsulfonyl-N-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine
CID 65095652
1-(2,4-dimethylphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 115848588
N-[2-cyclopentyl-1-(3,4,5-trifluorophenyl)ethyl]propan-1-amine
CID 63417117
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
CID 82810385
1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 107539486
1-(2,5-dimethylpyrazol-3-yl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 114984287
1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 55093898

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine (CID 62603368) is 3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine is CCCNC(CCS(C)(=O)=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine?
The InChIKey is YMHMHXHHVLJYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-3-5-17-12(4-6-20(2,18)19)9-7-10(14)13(16)11(15)8-9/h7-8,12,17H,3-6H2,1-2H3.
What are the key properties of 3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine?
3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine has a molecular weight of 309.35 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine is sourced from PubChem (CID 62603368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).