4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline

C11H13F4NO3S — CID 62891619

IUPAC4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline
SMILESCOCC(C)Nc1ccc(F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F4NO3S/c1-7(6-19-2)16-9-4-3-8(12)5-10(9)20(17,18)11(13,14)15/h3-5,7,16H,6H2,1-2H3
InChIKeyUDJGWWFNHXFPGS-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.57
Rot. Bonds5

About 4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline

4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline (PubChem CID 62891619) has the molecular formula C11H13F4NO3S and a molecular weight of 315.29 g/mol. Its IUPAC name is 4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline
PubChem CID62891619
Molecular FormulaC11H13F4NO3S
Molecular Weight315.29 g/mol
Exact Mass315.06
IUPAC Name4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline
SMILESCOCC(C)Nc1ccc(F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F4NO3S/c1-7(6-19-2)16-9-4-3-8(12)5-10(9)20(17,18)11(13,14)15/h3-5,7,16H,6H2,1-2H3
InChIKeyUDJGWWFNHXFPGS-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
CID 62536813
3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol
CID 62868100
5-fluoro-N-[(2R)-1-methoxypropan-2-yl]-2-methylaniline
CID 94473006
4-(1-methoxypropan-2-ylamino)-3-sulfamoylbenzoic acid
CID 132649855
4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 132651455
N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
CID 103462427
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-N-(2-methylpropyl)acetamide
CID 133284643
3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652548
4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide
CID 133283979
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 55129525
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99977956
3-(butan-2-ylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652557

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline (CID 62891619) is 4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline is COCC(C)Nc1ccc(F)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is UDJGWWFNHXFPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO3S/c1-7(6-19-2)16-9-4-3-8(12)5-10(9)20(17,18)11(13,14)15/h3-5,7,16H,6H2,1-2H3.
What are the key properties of 4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline?
4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 315.29 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 62891619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).