2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate

C19H16F5NO4 — CID 54387512

IUPAC2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate
SMILESCC(=O)NCCOC(=O)C(Oc1ccc(F)c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C19H16F5NO4/c1-11(26)25-8-9-28-18(27)17(12-2-4-13(20)5-3-12)29-14-6-7-16(21)15(10-14)19(22,23)24/h2-7,10,17H,8-9H2,1H3,(H,25,26)
InChIKeyVEGYRUFMTJJNGB-UHFFFAOYSA-N
MW417.33 g/mol
LogP3.78
Rot. Bonds7

About 2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate

2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate (PubChem CID 54387512) has the molecular formula C19H16F5NO4 and a molecular weight of 417.33 g/mol. Its IUPAC name is 2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Name2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate
PubChem CID54387512
Molecular FormulaC19H16F5NO4
Molecular Weight417.33 g/mol
Exact Mass417.10
IUPAC Name2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate
SMILESCC(=O)NCCOC(=O)C(Oc1ccc(F)c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C19H16F5NO4/c1-11(26)25-8-9-28-18(27)17(12-2-4-13(20)5-3-12)29-14-6-7-16(21)15(10-14)19(22,23)24/h2-7,10,17H,8-9H2,1H3,(H,25,26)
InChIKeyVEGYRUFMTJJNGB-UHFFFAOYSA-N
XLogP3.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-(2-hydroxyethyl)acetamide
CID 21388403
2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride
CID 158156300
N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830578
N-[2-[bis(4-fluorophenyl)methoxy]ethyl]acetamide
CID 21411013
methyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate
CID 54423799
ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
CID 168869982
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523
methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate
CID 102746818
[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroethyl carbonate
CID 118593360
2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride
CID 14391759
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of 2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate (CID 54387512) is 2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for 2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for 2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate is CC(=O)NCCOC(=O)C(Oc1ccc(F)c(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of 2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate?
The InChIKey is VEGYRUFMTJJNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5NO4/c1-11(26)25-8-9-28-18(27)17(12-2-4-13(20)5-3-12)29-14-6-7-16(21)15(10-14)19(22,23)24/h2-7,10,17H,8-9H2,1H3,(H,25,26).
What are the key properties of 2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate?
2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate has a molecular weight of 417.33 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 54387512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).