3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane

C21H23F6NO4 — CID 139490356

IUPAC3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane
SMILESCCc1cc(C(N)=O)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1OC.COC
InChIInChI=1S/C19H17F6NO3.C2H6O/c1-3-10-8-11(16(26)27)4-6-13(10)14-7-5-12(9-15(14)29-2)17(28,18(20,21)22)19(23,24)25;1-3-2/h4-9,28H,3H2,1-2H3,(H2,26,27);1-2H3
InChIKeySNORCMGDZVNBIA-UHFFFAOYSA-N
MW467.41 g/mol
LogP4.60
Rot. Bonds5

About 3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane

3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane (PubChem CID 139490356) has the molecular formula C21H23F6NO4 and a molecular weight of 467.41 g/mol. Its IUPAC name is 3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane.

Molecular Properties

Compound Name3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane
PubChem CID139490356
Molecular FormulaC21H23F6NO4
Molecular Weight467.41 g/mol
Exact Mass467.15
IUPAC Name3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane
SMILESCCc1cc(C(N)=O)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1OC.COC
InChIInChI=1S/C19H17F6NO3.C2H6O/c1-3-10-8-11(16(26)27)4-6-13(10)14-7-5-12(9-15(14)29-2)17(28,18(20,21)22)19(23,24)25;1-3-2/h4-9,28H,3H2,1-2H3,(H2,26,27);1-2H3
InChIKeySNORCMGDZVNBIA-UHFFFAOYSA-N
XLogP4.60
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane?
The IUPAC name of 3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane (CID 139490356) is 3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane.
What is the SMILES notation for 3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane?
The canonical SMILES for 3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane is CCc1cc(C(N)=O)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1OC.COC.
What is the InChIKey of 3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane?
The InChIKey is SNORCMGDZVNBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO3.C2H6O/c1-3-10-8-11(16(26)27)4-6-13(10)14-7-5-12(9-15(14)29-2)17(28,18(20,21)22)19(23,24)25;1-3-2/h4-9,28H,3H2,1-2H3,(H2,26,27);1-2H3.
What are the key properties of 3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane?
3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane has a molecular weight of 467.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]benzamide;methoxymethane is sourced from PubChem (CID 139490356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).