2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline

C20H18F3NO2S — CID 102377480

IUPAC2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline
SMILESCOc1ccccc1N[C@H](CS(=O)c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C20H18F3NO2S/c1-26-17-11-5-4-10-16(17)24-19(20(21,22)23)13-27(25)18-12-6-8-14-7-2-3-9-15(14)18/h2-12,19,24H,13H2,1H3/t19-,27?/m1/s1
InChIKeyAWTYBJIIKKFDCU-FOEZPWHWSA-N
MW393.43 g/mol
LogP5.00
Rot. Bonds6

About 2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline

2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline (PubChem CID 102377480) has the molecular formula C20H18F3NO2S and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline.

Molecular Properties

Compound Name2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline
PubChem CID102377480
Molecular FormulaC20H18F3NO2S
Molecular Weight393.43 g/mol
Exact Mass393.10
IUPAC Name2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline
SMILESCOc1ccccc1N[C@H](CS(=O)c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C20H18F3NO2S/c1-26-17-11-5-4-10-16(17)24-19(20(21,22)23)13-27(25)18-12-6-8-14-7-2-3-9-15(14)18/h2-12,19,24H,13H2,1H3/t19-,27?/m1/s1
InChIKeyAWTYBJIIKKFDCU-FOEZPWHWSA-N
XLogP5.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline?
The IUPAC name of 2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline (CID 102377480) is 2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline.
What is the SMILES notation for 2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline?
The canonical SMILES for 2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline is COc1ccccc1N[C@H](CS(=O)c1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of 2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline?
The InChIKey is AWTYBJIIKKFDCU-FOEZPWHWSA-N. The full InChI is InChI=1S/C20H18F3NO2S/c1-26-17-11-5-4-10-16(17)24-19(20(21,22)23)13-27(25)18-12-6-8-14-7-2-3-9-15(14)18/h2-12,19,24H,13H2,1H3/t19-,27?/m1/s1.
What are the key properties of 2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline?
2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline has a molecular weight of 393.43 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(2S)-1,1,1-trifluoro-3-naphthalen-1-ylsulfinylpropan-2-yl]aniline is sourced from PubChem (CID 102377480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).