N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide

C18H15F6NO3 — CID 4610393

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide
SMILESCN(C(=O)COc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H15F6NO3/c1-25(15(26)11-28-14-5-3-2-4-6-14)13-9-7-12(8-10-13)16(27,17(19,20)21)18(22,23)24/h2-10,27H,11H2,1H3
InChIKeyHQAGTEJQOVMWJI-UHFFFAOYSA-N
MW407.31 g/mol
LogP4.04
Rot. Bonds5

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide (PubChem CID 4610393) has the molecular formula C18H15F6NO3 and a molecular weight of 407.31 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide
PubChem CID4610393
Molecular FormulaC18H15F6NO3
Molecular Weight407.31 g/mol
Exact Mass407.10
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide
SMILESCN(C(=O)COc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H15F6NO3/c1-25(15(26)11-28-14-5-3-2-4-6-14)13-9-7-12(8-10-13)16(27,17(19,20)21)18(22,23)24/h2-10,27H,11H2,1H3
InChIKeyHQAGTEJQOVMWJI-UHFFFAOYSA-N
XLogP4.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide (CID 4610393) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide is CN(C(=O)COc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide?
The InChIKey is HQAGTEJQOVMWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6NO3/c1-25(15(26)11-28-14-5-3-2-4-6-14)13-9-7-12(8-10-13)16(27,17(19,20)21)18(22,23)24/h2-10,27H,11H2,1H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide has a molecular weight of 407.31 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyl-2-phenoxyacetamide is sourced from PubChem (CID 4610393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).