3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid

C14H15F6NO5S — CID 134384386

IUPAC3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCN(CCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H15F6NO5S/c1-21(10-5-3-2-4-6-10)8-7-11(22)26-12(13(15,16)17,14(18,19)20)9-27(23,24)25/h2-6H,7-9H2,1H3,(H,23,24,25)
InChIKeyAAPKTIOIGXNODD-UHFFFAOYSA-N
MW423.33 g/mol
LogP2.81
Rot. Bonds7

About 3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 134384386) has the molecular formula C14H15F6NO5S and a molecular weight of 423.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID134384386
Molecular FormulaC14H15F6NO5S
Molecular Weight423.33 g/mol
Exact Mass423.06
IUPAC Name3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCN(CCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H15F6NO5S/c1-21(10-5-3-2-4-6-10)8-7-11(22)26-12(13(15,16)17,14(18,19)20)9-27(23,24)25/h2-6H,7-9H2,1H3,(H,23,24,25)
InChIKeyAAPKTIOIGXNODD-UHFFFAOYSA-N
XLogP2.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134380260
3-(N-methylanilino)-1-phenylpropan-1-one
CID 15652804
sodium (N-methylanilino)methanesulfonic acid
CID 54599299
tert-butyl 3-[benzyl(propan-2-yl)amino]propanoate
CID 115590839
3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 155070048
carbanide;N,N'-dimethyl-N,N'-diphenylethane-1,2-diamine;palladium
CID 22967947
N-[2-(dimethylamino)ethyl]-3-(N-methylanilino)propanamide
CID 109016239
benzyl 2-methyl-3-(N-methylanilino)propanoate
CID 106484216
2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 155323482
3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 138646747
2,2,2-trifluoroethyl N-[2-(N-methylanilino)ethyl]carbamate
CID 65173791
ethyl 3-[4-[methyl(2-phenylethyl)amino]phenyl]propanoate
CID 59859894

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid (CID 134384386) is 3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid is CN(CCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is AAPKTIOIGXNODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6NO5S/c1-21(10-5-3-2-4-6-10)8-7-11(22)26-12(13(15,16)17,14(18,19)20)9-27(23,24)25/h2-6H,7-9H2,1H3,(H,23,24,25).
What are the key properties of 3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 423.33 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 134384386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).