N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline

C18H20F3NO3S — CID 52679215

IUPACN-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCCCOCc1ccccc1CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H20F3NO3S/c1-2-11-25-13-15-8-4-3-7-14(15)12-22-16-9-5-6-10-17(16)26(23,24)18(19,20)21/h3-10,22H,2,11-13H2,1H3
InChIKeyXHUAJCZSQIFOCQ-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.52
Rot. Bonds8

About N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline

N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline (PubChem CID 52679215) has the molecular formula C18H20F3NO3S and a molecular weight of 387.42 g/mol. Its IUPAC name is N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline
PubChem CID52679215
Molecular FormulaC18H20F3NO3S
Molecular Weight387.42 g/mol
Exact Mass387.11
IUPAC NameN-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCCCOCc1ccccc1CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H20F3NO3S/c1-2-11-25-13-15-8-4-3-7-14(15)12-22-16-9-5-6-10-17(16)26(23,24)18(19,20)21/h3-10,22H,2,11-13H2,1H3
InChIKeyXHUAJCZSQIFOCQ-UHFFFAOYSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline (CID 52679215) is N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline is CCCOCc1ccccc1CNc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is XHUAJCZSQIFOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO3S/c1-2-11-25-13-15-8-4-3-7-14(15)12-22-16-9-5-6-10-17(16)26(23,24)18(19,20)21/h3-10,22H,2,11-13H2,1H3.
What are the key properties of N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline?
N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 387.42 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(propoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 52679215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).