2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide

C21H15F6NO4 — CID 134154614

IUPAC2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide
SMILESO=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)Nc1ccccc1
InChIInChI=1S/C21H15F6NO4/c22-20(23,24)19(31,21(25,26)27)16-9-12-6-7-15(8-13(12)10-17(16)29)32-11-18(30)28-14-4-2-1-3-5-14/h1-10,29,31H,11H2,(H,28,30)
InChIKeyPGYDWDUBOQNKAR-UHFFFAOYSA-N
MW459.34 g/mol
LogP4.88
Rot. Bonds5

About 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide

2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide (PubChem CID 134154614) has the molecular formula C21H15F6NO4 and a molecular weight of 459.34 g/mol. Its IUPAC name is 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide.

Molecular Properties

Compound Name2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide
PubChem CID134154614
Molecular FormulaC21H15F6NO4
Molecular Weight459.34 g/mol
Exact Mass459.09
IUPAC Name2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide
SMILESO=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)Nc1ccccc1
InChIInChI=1S/C21H15F6NO4/c22-20(23,24)19(31,21(25,26)27)16-9-12-6-7-15(8-13(12)10-17(16)29)32-11-18(30)28-14-4-2-1-3-5-14/h1-10,29,31H,11H2,(H,28,30)
InChIKeyPGYDWDUBOQNKAR-UHFFFAOYSA-N
XLogP4.88
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide?
The IUPAC name of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide (CID 134154614) is 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide.
What is the SMILES notation for 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide?
The canonical SMILES for 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide is O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)Nc1ccccc1.
What is the InChIKey of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide?
The InChIKey is PGYDWDUBOQNKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO4/c22-20(23,24)19(31,21(25,26)27)16-9-12-6-7-15(8-13(12)10-17(16)29)32-11-18(30)28-14-4-2-1-3-5-14/h1-10,29,31H,11H2,(H,28,30).
What are the key properties of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide?
2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide has a molecular weight of 459.34 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-phenylacetamide is sourced from PubChem (CID 134154614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).