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

C15H15F6NO4 — CID 91740311

IUPAC[5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCCc1cc(OC(=O)C(F)(F)F)c(CCNC(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C15H15F6NO4/c1-3-8-6-11(26-13(24)15(19,20)21)9(7-10(8)25-2)4-5-22-12(23)14(16,17)18/h6-7H,3-5H2,1-2H3,(H,22,23)
InChIKeyDEDBLQUFJTWCQT-UHFFFAOYSA-N
MW387.28 g/mol
LogP2.95
Rot. Bonds6

About [5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate

[5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 91740311) has the molecular formula C15H15F6NO4 and a molecular weight of 387.28 g/mol. Its IUPAC name is [5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID91740311
Molecular FormulaC15H15F6NO4
Molecular Weight387.28 g/mol
Exact Mass387.09
IUPAC Name[5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCCc1cc(OC(=O)C(F)(F)F)c(CCNC(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C15H15F6NO4/c1-3-8-6-11(26-13(24)15(19,20)21)9(7-10(8)25-2)4-5-22-12(23)14(16,17)18/h6-7H,3-5H2,1-2H3,(H,22,23)
InChIKeyDEDBLQUFJTWCQT-UHFFFAOYSA-N
XLogP2.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
[5-(2-acetamidoethyl)-2-ethyl-4-methoxyphenyl] acetate
CID 91751232
N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 171600045
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891
2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide
CID 101334421
2,2,2-trifluoro-N-[2-(2-iodo-5-methoxyphenyl)ethyl]acetamide
CID 22292772
N-[2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 165362004
1-methyl-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 115169404
2-(2-methoxy-4,5-dimethylphenyl)ethylcarbamic acid
CID 115171106
2,2,2-trifluoro-N-[2-(3-methoxy-4-trimethylsilyloxyphenyl)ethyl]acetamide
CID 553439
2,2,3,3,3-pentafluoro-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 584158
2,2,2-trifluoro-N-[2-(2-methoxynaphthalen-1-yl)ethyl]acetamide
CID 11779359

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate (CID 91740311) is [5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate is CCc1cc(OC(=O)C(F)(F)F)c(CCNC(=O)C(F)(F)F)cc1OC.
What is the InChIKey of [5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is DEDBLQUFJTWCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO4/c1-3-8-6-11(26-13(24)15(19,20)21)9(7-10(8)25-2)4-5-22-12(23)14(16,17)18/h6-7H,3-5H2,1-2H3,(H,22,23).
What are the key properties of [5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate?
[5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 387.28 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91740311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).