benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate

C16H14F3NO3 — CID 154815329

IUPACbenzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate
SMILESNc1ccc(OCC(=O)OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO3/c17-16(18,19)13-8-12(20)6-7-14(13)22-10-15(21)23-9-11-4-2-1-3-5-11/h1-8H,9-10,20H2
InChIKeyZNKOVCWIPSAHCX-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.41
Rot. Bonds5

About benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate

benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate (PubChem CID 154815329) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate
PubChem CID154815329
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Namebenzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate
SMILESNc1ccc(OCC(=O)OCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO3/c17-16(18,19)13-8-12(20)6-7-14(13)22-10-15(21)23-9-11-4-2-1-3-5-11/h1-8H,9-10,20H2
InChIKeyZNKOVCWIPSAHCX-UHFFFAOYSA-N
XLogP3.41
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 1331944
benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate
CID 134127156
benzyl 2-(2,4,5-trichlorophenoxy)acetate
CID 71395919
2-[4-amino-2-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide
CID 61389475
[4-amino-2-(trifluoromethyl)phenyl] benzenecarboperoxoate
CID 175276684
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol
CID 158160589
phenylmethoxymethyl 2-(4-aminophenoxy)acetate
CID 102940304
benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
CID 23390398
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
3-[4-amino-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
CID 62324537

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate (CID 154815329) is benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate is Nc1ccc(OCC(=O)OCc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate?
The InChIKey is ZNKOVCWIPSAHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c17-16(18,19)13-8-12(20)6-7-14(13)22-10-15(21)23-9-11-4-2-1-3-5-11/h1-8H,9-10,20H2.
What are the key properties of benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate?
benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate has a molecular weight of 325.29 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 154815329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).