N-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid

C18H22F3NO3S — CID 3046411

IUPACN-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCc1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C17H18F3N.CH4O3S/c1-13(21-12-14-6-3-2-4-7-14)10-15-8-5-9-16(11-15)17(18,19)20;1-5(2,3)4/h2-9,11,13,21H,10,12H2,1H3;1H3,(H,2,3,4)
InChIKeySPXOPIMGAZEYQY-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.93
Rot. Bonds5

About N-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid

N-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid (PubChem CID 3046411) has the molecular formula C18H22F3NO3S and a molecular weight of 389.44 g/mol. Its IUPAC name is N-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid.

Molecular Properties

Compound NameN-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid
PubChem CID3046411
Molecular FormulaC18H22F3NO3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC NameN-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)NCc1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C17H18F3N.CH4O3S/c1-13(21-12-14-6-3-2-4-7-14)10-15-8-5-9-16(11-15)17(18,19)20;1-5(2,3)4/h2-9,11,13,21H,10,12H2,1H3;1H3,(H,2,3,4)
InChIKeySPXOPIMGAZEYQY-UHFFFAOYSA-N
XLogP3.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid?
The IUPAC name of N-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid (CID 3046411) is N-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid.
What is the SMILES notation for N-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid?
The canonical SMILES for N-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid is CC(Cc1cccc(C(F)(F)F)c1)NCc1ccccc1.CS(=O)(=O)O.
What is the InChIKey of N-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid?
The InChIKey is SPXOPIMGAZEYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N.CH4O3S/c1-13(21-12-14-6-3-2-4-7-14)10-15-8-5-9-16(11-15)17(18,19)20;1-5(2,3)4/h2-9,11,13,21H,10,12H2,1H3;1H3,(H,2,3,4).
What are the key properties of N-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid?
N-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid has a molecular weight of 389.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;methanesulfonic acid is sourced from PubChem (CID 3046411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).