benzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid

C17H16F3NO4 — CID 175512299

IUPACbenzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid
SMILESNc1ccc(CC(=O)OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15NO2.C2HF3O2/c16-14-8-6-12(7-9-14)10-15(17)18-11-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9H,10-11,16H2;(H,6,7)
InChIKeySOMPRQGGBSFBEW-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.19
Rot. Bonds4

About benzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid

benzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid (PubChem CID 175512299) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is benzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid
PubChem CID175512299
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Namebenzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid
SMILESNc1ccc(CC(=O)OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15NO2.C2HF3O2/c16-14-8-6-12(7-9-14)10-15(17)18-11-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9H,10-11,16H2;(H,6,7)
InChIKeySOMPRQGGBSFBEW-UHFFFAOYSA-N
XLogP3.19
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid (CID 175512299) is benzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid is Nc1ccc(CC(=O)OCc2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid?
The InChIKey is SOMPRQGGBSFBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.C2HF3O2/c16-14-8-6-12(7-9-14)10-15(17)18-11-13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9H,10-11,16H2;(H,6,7).
What are the key properties of benzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid?
benzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid has a molecular weight of 355.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-aminophenyl)acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175512299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).