[2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate

C13H11F6NO4 — CID 618808

IUPAC[2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(CCNC(=O)C(F)(F)F)ccc1OC(=O)C(F)(F)F
InChIInChI=1S/C13H11F6NO4/c1-23-9-6-7(4-5-20-10(21)12(14,15)16)2-3-8(9)24-11(22)13(17,18)19/h2-3,6H,4-5H2,1H3,(H,20,21)
InChIKeyBCNUYVIWUMREID-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.38
Rot. Bonds5

About [2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate

[2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 618808) has the molecular formula C13H11F6NO4 and a molecular weight of 359.22 g/mol. Its IUPAC name is [2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID618808
Molecular FormulaC13H11F6NO4
Molecular Weight359.22 g/mol
Exact Mass359.06
IUPAC Name[2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(CCNC(=O)C(F)(F)F)ccc1OC(=O)C(F)(F)F
InChIInChI=1S/C13H11F6NO4/c1-23-9-6-7(4-5-20-10(21)12(14,15)16)2-3-8(9)24-11(22)13(17,18)19/h2-3,6H,4-5H2,1H3,(H,20,21)
InChIKeyBCNUYVIWUMREID-UHFFFAOYSA-N
XLogP2.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate (CID 618808) is [2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate is COc1cc(CCNC(=O)C(F)(F)F)ccc1OC(=O)C(F)(F)F.
What is the InChIKey of [2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is BCNUYVIWUMREID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO4/c1-23-9-6-7(4-5-20-10(21)12(14,15)16)2-3-8(9)24-11(22)13(17,18)19/h2-3,6H,4-5H2,1H3,(H,20,21).
What are the key properties of [2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate?
[2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 359.22 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 618808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).