methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate

C16H14Br2FNO3 — CID 57435286

IUPACmethyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate
SMILESCOC(=O)C(F)Cc1cc(Br)c(Oc2ccc(N)cc2)c(Br)c1
InChIInChI=1S/C16H14Br2FNO3/c1-22-16(21)14(19)8-9-6-12(17)15(13(18)7-9)23-11-4-2-10(20)3-5-11/h2-7,14H,8,20H2,1H3
InChIKeyBQJVOTIAFRFMMN-UHFFFAOYSA-N
MW447.10 g/mol
LogP4.64
Rot. Bonds5

About methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate

methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate (PubChem CID 57435286) has the molecular formula C16H14Br2FNO3 and a molecular weight of 447.10 g/mol. Its IUPAC name is methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate
PubChem CID57435286
Molecular FormulaC16H14Br2FNO3
Molecular Weight447.10 g/mol
Exact Mass444.93
IUPAC Namemethyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate
SMILESCOC(=O)C(F)Cc1cc(Br)c(Oc2ccc(N)cc2)c(Br)c1
InChIInChI=1S/C16H14Br2FNO3/c1-22-16(21)14(19)8-9-6-12(17)15(13(18)7-9)23-11-4-2-10(20)3-5-11/h2-7,14H,8,20H2,1H3
InChIKeyBQJVOTIAFRFMMN-UHFFFAOYSA-N
XLogP4.64
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.10
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate?
The IUPAC name of methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate (CID 57435286) is methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate.
What is the SMILES notation for methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate?
The canonical SMILES for methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate is COC(=O)C(F)Cc1cc(Br)c(Oc2ccc(N)cc2)c(Br)c1.
What is the InChIKey of methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate?
The InChIKey is BQJVOTIAFRFMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2FNO3/c1-22-16(21)14(19)8-9-6-12(17)15(13(18)7-9)23-11-4-2-10(20)3-5-11/h2-7,14H,8,20H2,1H3.
What are the key properties of methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate?
methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate has a molecular weight of 447.10 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate is sourced from PubChem (CID 57435286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).