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

C16H12F9NO6 — CID 91716862

IUPAC[2-methoxy-4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(C(CN(C)C(=O)C(F)(F)F)OC(=O)C(F)(F)F)ccc1OC(=O)C(F)(F)F
InChIInChI=1S/C16H12F9NO6/c1-26(11(27)14(17,18)19)6-10(32-13(29)16(23,24)25)7-3-4-8(9(5-7)30-2)31-12(28)15(20,21)22/h3-5,10H,6H2,1-2H3
InChIKeyAIKLVQAXEMSHQZ-UHFFFAOYSA-N
MW485.26 g/mol
LogP3.33
Rot. Bonds6

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

[2-methoxy-4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 91716862) has the molecular formula C16H12F9NO6 and a molecular weight of 485.26 g/mol. Its IUPAC name is [2-methoxy-4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-methoxy-4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID91716862
Molecular FormulaC16H12F9NO6
Molecular Weight485.26 g/mol
Exact Mass485.05
IUPAC Name[2-methoxy-4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(C(CN(C)C(=O)C(F)(F)F)OC(=O)C(F)(F)F)ccc1OC(=O)C(F)(F)F
InChIInChI=1S/C16H12F9NO6/c1-26(11(27)14(17,18)19)6-10(32-13(29)16(23,24)25)7-3-4-8(9(5-7)30-2)31-12(28)15(20,21)22/h3-5,10H,6H2,1-2H3
InChIKeyAIKLVQAXEMSHQZ-UHFFFAOYSA-N
XLogP3.33
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.26
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-methoxy-4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-methoxy-4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate (CID 91716862) is [2-methoxy-4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-methoxy-4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-methoxy-4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate is COc1cc(C(CN(C)C(=O)C(F)(F)F)OC(=O)C(F)(F)F)ccc1OC(=O)C(F)(F)F.
What is the InChIKey of [2-methoxy-4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is AIKLVQAXEMSHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F9NO6/c1-26(11(27)14(17,18)19)6-10(32-13(29)16(23,24)25)7-3-4-8(9(5-7)30-2)31-12(28)15(20,21)22/h3-5,10H,6H2,1-2H3.
What are the key properties of [2-methoxy-4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
[2-methoxy-4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 485.26 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[2-[methyl-(2,2,2-trifluoroacetyl)amino]-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91716862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).