(3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate

C10H8F3NO4 — CID 130231940

IUPAC(3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate
SMILESCC(=O)Oc1cc(N)cc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO4/c1-5(15)17-7-2-6(14)3-8(4-7)18-9(16)10(11,12)13/h2-4H,14H2,1H3
InChIKeyJSDIAPXXCSAGQL-UHFFFAOYSA-N
MW263.17 g/mol
LogP1.66
Rot. Bonds2

About (3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate

(3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate (PubChem CID 130231940) has the molecular formula C10H8F3NO4 and a molecular weight of 263.17 g/mol. Its IUPAC name is (3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate
PubChem CID130231940
Molecular FormulaC10H8F3NO4
Molecular Weight263.17 g/mol
Exact Mass263.04
IUPAC Name(3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate
SMILESCC(=O)Oc1cc(N)cc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO4/c1-5(15)17-7-2-6(14)3-8(4-7)18-9(16)10(11,12)13/h2-4H,14H2,1H3
InChIKeyJSDIAPXXCSAGQL-UHFFFAOYSA-N
XLogP1.66
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 101128804
(3,5-dichlorophenyl) 2,2,2-trifluoroacetate
CID 91695317
(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate
CID 118797027
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
2,2-dimethylpropanoyl 3,5-diacetyloxybenzoate
CID 101248297
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
CID 70293212
[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 2752900
[(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate
CID 10898005
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
methyl 3,5-diacetyloxybenzoate
CID 7474700
(3-acetyloxy-5-carbonisocyanatidoylphenyl) acetate
CID 21273824
(3-acetyloxy-5-carbonocyanidoylphenyl) acetate
CID 154086900

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate (CID 130231940) is (3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate is CC(=O)Oc1cc(N)cc(OC(=O)C(F)(F)F)c1.
What is the InChIKey of (3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate?
The InChIKey is JSDIAPXXCSAGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4/c1-5(15)17-7-2-6(14)3-8(4-7)18-9(16)10(11,12)13/h2-4H,14H2,1H3.
What are the key properties of (3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate?
(3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate has a molecular weight of 263.17 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-5-aminophenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 130231940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).