methyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate

C16H14F3NO3 — CID 26189410

IUPACmethyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1
InChIInChI=1S/C16H14F3NO3/c1-22-15(21)8-10-2-5-12(6-3-10)23-14-7-4-11(9-13(14)20)16(17,18)19/h2-7,9H,8,20H2,1H3
InChIKeyZZINCNMJRZHIMH-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.80
Rot. Bonds4

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

methyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate (PubChem CID 26189410) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is methyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate
PubChem CID26189410
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Namemethyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1
InChIInChI=1S/C16H14F3NO3/c1-22-15(21)8-10-2-5-12(6-3-10)23-14-7-4-11(9-13(14)20)16(17,18)19/h2-7,9H,8,20H2,1H3
InChIKeyZZINCNMJRZHIMH-UHFFFAOYSA-N
XLogP3.80
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate (CID 26189410) is methyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate is COC(=O)Cc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1.
What is the InChIKey of methyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The InChIKey is ZZINCNMJRZHIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-22-15(21)8-10-2-5-12(6-3-10)23-14-7-4-11(9-13(14)20)16(17,18)19/h2-7,9H,8,20H2,1H3.
What are the key properties of methyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate?
methyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate has a molecular weight of 325.29 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl]acetate is sourced from PubChem (CID 26189410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).