5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline

C16H15F4NO2S — CID 58707262

IUPAC5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCC(Nc1cc(F)ccc1S(C)(=O)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15F4NO2S/c1-10(11-4-3-5-12(8-11)16(18,19)20)21-14-9-13(17)6-7-15(14)24(2,22)23/h3-10,21H,1-2H3
InChIKeyORGMSEWDMAKMMJ-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.42
Rot. Bonds4

About 5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline

5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline (PubChem CID 58707262) has the molecular formula C16H15F4NO2S and a molecular weight of 361.36 g/mol. Its IUPAC name is 5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
PubChem CID58707262
Molecular FormulaC16H15F4NO2S
Molecular Weight361.36 g/mol
Exact Mass361.08
IUPAC Name5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCC(Nc1cc(F)ccc1S(C)(=O)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15F4NO2S/c1-10(11-4-3-5-12(8-11)16(18,19)20)21-14-9-13(17)6-7-15(14)24(2,22)23/h3-10,21H,1-2H3
InChIKeyORGMSEWDMAKMMJ-UHFFFAOYSA-N
XLogP4.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The IUPAC name of 5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline (CID 58707262) is 5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline.
What is the SMILES notation for 5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The canonical SMILES for 5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline is CC(Nc1cc(F)ccc1S(C)(=O)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
The InChIKey is ORGMSEWDMAKMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4NO2S/c1-10(11-4-3-5-12(8-11)16(18,19)20)21-14-9-13(17)6-7-15(14)24(2,22)23/h3-10,21H,1-2H3.
What are the key properties of 5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline?
5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline has a molecular weight of 361.36 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methylsulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline is sourced from PubChem (CID 58707262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).