1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid

C23H25F6NO4S — CID 135262192

IUPAC1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid
SMILESCC(C)COC(c1ccc(NC(=O)Cc2ccc(C(C)S(=O)O)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H25F6NO4S/c1-14(2)13-34-21(22(24,25)26,23(27,28)29)18-8-10-19(11-9-18)30-20(31)12-16-4-6-17(7-5-16)15(3)35(32)33/h4-11,14-15H,12-13H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyOWDBWLFFZAKMOS-UHFFFAOYSA-N
MW525.51 g/mol
LogP6.14
Rot. Bonds9

About 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid

1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid (PubChem CID 135262192) has the molecular formula C23H25F6NO4S and a molecular weight of 525.51 g/mol. Its IUPAC name is 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid.

Molecular Properties

Compound Name1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid
PubChem CID135262192
Molecular FormulaC23H25F6NO4S
Molecular Weight525.51 g/mol
Exact Mass525.14
IUPAC Name1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid
SMILESCC(C)COC(c1ccc(NC(=O)Cc2ccc(C(C)S(=O)O)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H25F6NO4S/c1-14(2)13-34-21(22(24,25)26,23(27,28)29)18-8-10-19(11-9-18)30-20(31)12-16-4-6-17(7-5-16)15(3)35(32)33/h4-11,14-15H,12-13H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyOWDBWLFFZAKMOS-UHFFFAOYSA-N
XLogP6.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylsulfonylphenyl)-N-[4-[2,2,2-trifluoro-1-(2-methylpropoxy)-1-phenylethyl]phenyl]acetamide
CID 118395838
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866
N-[4-(propan-2-ylcarbamoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 38197953
N-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118395824
1-[4-[2-[3-chloro-4-[4-(2-methylpropyl)-2-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
CID 155299034
2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide
CID 118395930
2-(4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 14879849
2-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 14879850
N-[4-(1-aminoethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 16790462
N-[4-(difluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 27147330
N-(4-iodophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534873
2-methyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]propanoic acid
CID 119253975

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid?
The IUPAC name of 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid (CID 135262192) is 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid.
What is the SMILES notation for 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid?
The canonical SMILES for 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid is CC(C)COC(c1ccc(NC(=O)Cc2ccc(C(C)S(=O)O)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid?
The InChIKey is OWDBWLFFZAKMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6NO4S/c1-14(2)13-34-21(22(24,25)26,23(27,28)29)18-8-10-19(11-9-18)30-20(31)12-16-4-6-17(7-5-16)15(3)35(32)33/h4-11,14-15H,12-13H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid?
1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid has a molecular weight of 525.51 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropoxy)propan-2-yl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid is sourced from PubChem (CID 135262192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).