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

C20H17F6NO4 — CID 11546847

IUPAC2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-phenylpropanoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H17F6NO4/c21-19(22,23)18(31,20(24,25)26)14-7-9-15(10-8-14)27(12-17(29)30)16(28)11-6-13-4-2-1-3-5-13/h1-5,7-10,31H,6,11-12H2,(H,29,30)
InChIKeyRXCYESDNNJKLOO-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.05
Rot. Bonds7

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

2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-phenylpropanoyl)anilino]acetic acid (PubChem CID 11546847) has the molecular formula C20H17F6NO4 and a molecular weight of 449.35 g/mol. Its IUPAC name is 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-phenylpropanoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-phenylpropanoyl)anilino]acetic acid
PubChem CID11546847
Molecular FormulaC20H17F6NO4
Molecular Weight449.35 g/mol
Exact Mass449.11
IUPAC Name2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-phenylpropanoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H17F6NO4/c21-19(22,23)18(31,20(24,25)26)14-7-9-15(10-8-14)27(12-17(29)30)16(28)11-6-13-4-2-1-3-5-13/h1-5,7-10,31H,6,11-12H2,(H,29,30)
InChIKeyRXCYESDNNJKLOO-UHFFFAOYSA-N
XLogP4.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.05
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-(3-phenylpropanoyl)anilino]acetic acid?
The IUPAC name of 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-phenylpropanoyl)anilino]acetic acid (CID 11546847) is 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-phenylpropanoyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-phenylpropanoyl)anilino]acetic acid?
The canonical SMILES for 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-phenylpropanoyl)anilino]acetic acid is O=C(O)CN(C(=O)CCc1ccccc1)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-(3-phenylpropanoyl)anilino]acetic acid?
The InChIKey is RXCYESDNNJKLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO4/c21-19(22,23)18(31,20(24,25)26)14-7-9-15(10-8-14)27(12-17(29)30)16(28)11-6-13-4-2-1-3-5-13/h1-5,7-10,31H,6,11-12H2,(H,29,30).
What are the key properties of 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-phenylpropanoyl)anilino]acetic acid?
2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(3-phenylpropanoyl)anilino]acetic acid has a molecular weight of 449.35 g/mol, XLogP of 4.05, 7 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-(3-phenylpropanoyl)anilino]acetic acid is sourced from PubChem (CID 11546847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).