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

C18H17F6NO4 — CID 134157618

IUPAC2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-propylacetamide
SMILESCCCNC(=O)COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1
InChIInChI=1S/C18H17F6NO4/c1-2-5-25-15(27)9-29-12-4-3-10-7-13(14(26)8-11(10)6-12)16(28,17(19,20)21)18(22,23)24/h3-4,6-8,26,28H,2,5,9H2,1H3,(H,25,27)
InChIKeyOSWWTMZGHKYJTP-UHFFFAOYSA-N
MW425.33 g/mol
LogP3.76
Rot. Bonds6

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

2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-propylacetamide (PubChem CID 134157618) has the molecular formula C18H17F6NO4 and a molecular weight of 425.33 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-propylacetamide.

Molecular Properties

Compound Name2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-propylacetamide
PubChem CID134157618
Molecular FormulaC18H17F6NO4
Molecular Weight425.33 g/mol
Exact Mass425.11
IUPAC Name2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-propylacetamide
SMILESCCCNC(=O)COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1
InChIInChI=1S/C18H17F6NO4/c1-2-5-25-15(27)9-29-12-4-3-10-7-13(14(26)8-11(10)6-12)16(28,17(19,20)21)18(22,23)24/h3-4,6-8,26,28H,2,5,9H2,1H3,(H,25,27)
InChIKeyOSWWTMZGHKYJTP-UHFFFAOYSA-N
XLogP3.76
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.76
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-propylacetamide?
The IUPAC name of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-propylacetamide (CID 134157618) is 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-propylacetamide.
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-propylacetamide?
The canonical SMILES for 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-propylacetamide is CCCNC(=O)COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1.
What is the InChIKey of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-propylacetamide?
The InChIKey is OSWWTMZGHKYJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6NO4/c1-2-5-25-15(27)9-29-12-4-3-10-7-13(14(26)8-11(10)6-12)16(28,17(19,20)21)18(22,23)24/h3-4,6-8,26,28H,2,5,9H2,1H3,(H,25,27).
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-propylacetamide?
2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N-propylacetamide has a molecular weight of 425.33 g/mol, XLogP of 3.76, 6 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-propylacetamide is sourced from PubChem (CID 134157618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).