4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline

C15H13F4NO3S — CID 133423223

IUPAC4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline
SMILESCN(OCc1ccccc1)c1ccc(F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H13F4NO3S/c1-20(23-10-11-5-3-2-4-6-11)13-8-7-12(16)9-14(13)24(21,22)15(17,18)19/h2-9H,10H2,1H3
InChIKeyDQNLKLVVMLLLEP-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.69
Rot. Bonds5

About 4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline

4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline (PubChem CID 133423223) has the molecular formula C15H13F4NO3S and a molecular weight of 363.33 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline
PubChem CID133423223
Molecular FormulaC15H13F4NO3S
Molecular Weight363.33 g/mol
Exact Mass363.06
IUPAC Name4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline
SMILESCN(OCc1ccccc1)c1ccc(F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H13F4NO3S/c1-20(23-10-11-5-3-2-4-6-11)13-8-7-12(16)9-14(13)24(21,22)15(17,18)19/h2-9H,10H2,1H3
InChIKeyDQNLKLVVMLLLEP-UHFFFAOYSA-N
XLogP3.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline (CID 133423223) is 4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline is CN(OCc1ccccc1)c1ccc(F)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is DQNLKLVVMLLLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4NO3S/c1-20(23-10-11-5-3-2-4-6-11)13-8-7-12(16)9-14(13)24(21,22)15(17,18)19/h2-9H,10H2,1H3.
What are the key properties of 4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline?
4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 363.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-phenylmethoxy-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 133423223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).