2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid

C15H15F6NO4 — CID 11632456

IUPAC2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid
SMILESCC(C)C(=O)N(CC(=O)O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H15F6NO4/c1-8(2)12(25)22(7-11(23)24)10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,8,26H,7H2,1-2H3,(H,23,24)
InChIKeyGYANMDJLAZMXIM-UHFFFAOYSA-N
MW387.28 g/mol
LogP3.07
Rot. Bonds5

About 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid

2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid (PubChem CID 11632456) has the molecular formula C15H15F6NO4 and a molecular weight of 387.28 g/mol. Its IUPAC name is 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid
PubChem CID11632456
Molecular FormulaC15H15F6NO4
Molecular Weight387.28 g/mol
Exact Mass387.09
IUPAC Name2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid
SMILESCC(C)C(=O)N(CC(=O)O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H15F6NO4/c1-8(2)12(25)22(7-11(23)24)10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,8,26H,7H2,1-2H3,(H,23,24)
InChIKeyGYANMDJLAZMXIM-UHFFFAOYSA-N
XLogP3.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid?
The IUPAC name of 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid (CID 11632456) is 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid?
The canonical SMILES for 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid is CC(C)C(=O)N(CC(=O)O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid?
The InChIKey is GYANMDJLAZMXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO4/c1-8(2)12(25)22(7-11(23)24)10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,8,26H,7H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid?
2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid has a molecular weight of 387.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetic acid is sourced from PubChem (CID 11632456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).