4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline

C18H18F4N2O3S — CID 17465526

IUPAC4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESO=S(=O)(c1cc(NCc2ccccc2C(F)(F)F)ccc1F)N1CCOCC1
InChIInChI=1S/C18H18F4N2O3S/c19-16-6-5-14(11-17(16)28(25,26)24-7-9-27-10-8-24)23-12-13-3-1-2-4-15(13)18(20,21)22/h1-6,11,23H,7-10,12H2
InChIKeyWCYCZLFMCNCVJX-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.48
Rot. Bonds5

About 4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline

4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 17465526) has the molecular formula C18H18F4N2O3S and a molecular weight of 418.41 g/mol. Its IUPAC name is 4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID17465526
Molecular FormulaC18H18F4N2O3S
Molecular Weight418.41 g/mol
Exact Mass418.10
IUPAC Name4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESO=S(=O)(c1cc(NCc2ccccc2C(F)(F)F)ccc1F)N1CCOCC1
InChIInChI=1S/C18H18F4N2O3S/c19-16-6-5-14(11-17(16)28(25,26)24-7-9-27-10-8-24)23-12-13-3-1-2-4-15(13)18(20,21)22/h1-6,11,23H,7-10,12H2
InChIKeyWCYCZLFMCNCVJX-UHFFFAOYSA-N
XLogP3.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline (CID 17465526) is 4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline is O=S(=O)(c1cc(NCc2ccccc2C(F)(F)F)ccc1F)N1CCOCC1.
What is the InChIKey of 4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is WCYCZLFMCNCVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O3S/c19-16-6-5-14(11-17(16)28(25,26)24-7-9-27-10-8-24)23-12-13-3-1-2-4-15(13)18(20,21)22/h1-6,11,23H,7-10,12H2.
What are the key properties of 4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline?
4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 418.41 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-morpholin-4-ylsulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 17465526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).