[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate

C17H9F12NO7 — CID 91716732

IUPAC[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
SMILESCN(CC(OC(=O)C(F)(F)F)c1ccc(OC(=O)C(F)(F)F)c(OC(=O)C(F)(F)F)c1)C(=O)C(F)(F)F
InChIInChI=1S/C17H9F12NO7/c1-30(10(31)14(18,19)20)5-9(37-13(34)17(27,28)29)6-2-3-7(35-11(32)15(21,22)23)8(4-6)36-12(33)16(24,25)26/h2-4,9H,5H2,1H3
InChIKeyNOEFXLYARFWKQU-UHFFFAOYSA-N
MW567.24 g/mol
LogP3.79
Rot. Bonds6

About [4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate

[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate (PubChem CID 91716732) has the molecular formula C17H9F12NO7 and a molecular weight of 567.24 g/mol. Its IUPAC name is [4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
PubChem CID91716732
Molecular FormulaC17H9F12NO7
Molecular Weight567.24 g/mol
Exact Mass567.02
IUPAC Name[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
SMILESCN(CC(OC(=O)C(F)(F)F)c1ccc(OC(=O)C(F)(F)F)c(OC(=O)C(F)(F)F)c1)C(=O)C(F)(F)F
InChIInChI=1S/C17H9F12NO7/c1-30(10(31)14(18,19)20)5-9(37-13(34)17(27,28)29)6-2-3-7(35-11(32)15(21,22)23)8(4-6)36-12(33)16(24,25)26/h2-4,9H,5H2,1H3
InChIKeyNOEFXLYARFWKQU-UHFFFAOYSA-N
XLogP3.79
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.24
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate (CID 91716732) is [4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate is CN(CC(OC(=O)C(F)(F)F)c1ccc(OC(=O)C(F)(F)F)c(OC(=O)C(F)(F)F)c1)C(=O)C(F)(F)F.
What is the InChIKey of [4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The InChIKey is NOEFXLYARFWKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F12NO7/c1-30(10(31)14(18,19)20)5-9(37-13(34)17(27,28)29)6-2-3-7(35-11(32)15(21,22)23)8(4-6)36-12(33)16(24,25)26/h2-4,9H,5H2,1H3.
What are the key properties of [4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
[4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate has a molecular weight of 567.24 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91716732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).