[5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate

C14H17F3N2O4 — CID 140543066

IUPAC[5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate
SMILESCCOc1ccc(C(=O)NCCNC)c(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O4/c1-3-22-9-4-5-10(12(20)19-7-6-18-2)11(8-9)23-13(21)14(15,16)17/h4-5,8,18H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyZNWIVRMETFQXMS-UHFFFAOYSA-N
MW334.29 g/mol
LogP1.50
Rot. Bonds7

About [5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate

[5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 140543066) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is [5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID140543066
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name[5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate
SMILESCCOc1ccc(C(=O)NCCNC)c(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O4/c1-3-22-9-4-5-10(12(20)19-7-6-18-2)11(8-9)23-13(21)14(15,16)17/h4-5,8,18H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyZNWIVRMETFQXMS-UHFFFAOYSA-N
XLogP1.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone
CID 83952962
3-ethoxy-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119502998
1-(2-bromo-4-ethoxyphenyl)-2,2,2-trifluoroethanone
CID 81429202
2-ethoxy-N-[2-(4-ethoxyphenoxy)ethyl]benzamide
CID 27853054
2,4-diethoxy-N-(3-imidazol-1-ylpropyl)benzamide
CID 6464359
2,4-diethoxy-N-(2-ethoxyphenyl)benzamide
CID 17340647
N-[2-[[2-(4-ethoxyphenyl)acetyl]amino]ethyl]-2,4-difluorobenzamide
CID 108573126
2,4-diethoxybenzamide
CID 17145726
2,4-diethoxybenzoate
CID 6951194
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3782425
4-ethoxy-N'-(4-ethoxy-2-hydroxybenzoyl)-2-hydroxybenzohydrazide
CID 20557201

Frequently Asked Questions

What is the IUPAC name of [5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate (CID 140543066) is [5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate is CCOc1ccc(C(=O)NCCNC)c(OC(=O)C(F)(F)F)c1.
What is the InChIKey of [5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is ZNWIVRMETFQXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-3-22-9-4-5-10(12(20)19-7-6-18-2)11(8-9)23-13(21)14(15,16)17/h4-5,8,18H,3,6-7H2,1-2H3,(H,19,20).
What are the key properties of [5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate?
[5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 334.29 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxy-2-[2-(methylamino)ethylcarbamoyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140543066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).