3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C16H19F6NO5S — CID 155070048

IUPAC3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCc1cccc(C(C)C)c1NCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F6NO5S/c1-9(2)11-6-4-5-10(3)13(11)23-7-12(24)28-14(15(17,18)19,16(20,21)22)8-29(25,26)27/h4-6,9,23H,7-8H2,1-3H3,(H,25,26,27)
InChIKeyXCQKPFYCJMCTSA-UHFFFAOYSA-N
MW451.39 g/mol
LogP3.82
Rot. Bonds7

About 3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 155070048) has the molecular formula C16H19F6NO5S and a molecular weight of 451.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID155070048
Molecular FormulaC16H19F6NO5S
Molecular Weight451.39 g/mol
Exact Mass451.09
IUPAC Name3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCc1cccc(C(C)C)c1NCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F6NO5S/c1-9(2)11-6-4-5-10(3)13(11)23-7-12(24)28-14(15(17,18)19,16(20,21)22)8-29(25,26)27/h4-6,9,23H,7-8H2,1-3H3,(H,25,26,27)
InChIKeyXCQKPFYCJMCTSA-UHFFFAOYSA-N
XLogP3.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-6-propan-2-ylanilino)-N-propan-2-ylacetamide
CID 108992863
tert-butyl N-(2-methyl-6-propan-2-ylphenyl)carbamate
CID 65142644
2-(2-methyl-6-propan-2-ylanilino)-1-pyrrolidin-1-ylethanone
CID 108993428
N-[(4-methylphenyl)methyl]-2-(2-methyl-6-propan-2-ylanilino)acetamide
CID 108997202
methyl 4-[[2-(2-methyl-6-propan-2-ylanilino)acetyl]amino]benzoate
CID 109008109
2-methoxy-2-methyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 103029054
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
1-(2-methyl-6-propan-2-ylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3867265
2-(methylamino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide;hydrochloride
CID 119674500
ethyl 2-[[2-(2-methyl-6-propan-2-ylanilino)acetyl]amino]benzoate
CID 109008126
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-6-propan-2-ylanilino)ethanone
CID 109004142
N-(2-methyl-6-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 46680510

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 155070048) is 3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is Cc1cccc(C(C)C)c1NCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is XCQKPFYCJMCTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6NO5S/c1-9(2)11-6-4-5-10(3)13(11)23-7-12(24)28-14(15(17,18)19,16(20,21)22)8-29(25,26)27/h4-6,9,23H,7-8H2,1-3H3,(H,25,26,27).
What are the key properties of 3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 451.39 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[2-(2-methyl-6-propan-2-ylanilino)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 155070048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).