methyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate

C16H15Br2FN2O3 — CID 57435275

IUPACmethyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate
SMILESCOC(=O)C(F)Cc1cc(Br)c(Oc2ccc(N)c(N)c2)c(Br)c1
InChIInChI=1S/C16H15Br2FN2O3/c1-23-16(22)12(19)6-8-4-10(17)15(11(18)5-8)24-9-2-3-13(20)14(21)7-9/h2-5,7,12H,6,20-21H2,1H3
InChIKeyOSALXKLCBXGQIP-UHFFFAOYSA-N
MW462.11 g/mol
LogP4.22
Rot. Bonds5

About methyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate

methyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate (PubChem CID 57435275) has the molecular formula C16H15Br2FN2O3 and a molecular weight of 462.11 g/mol. Its IUPAC name is methyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate
PubChem CID57435275
Molecular FormulaC16H15Br2FN2O3
Molecular Weight462.11 g/mol
Exact Mass459.94
IUPAC Namemethyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate
SMILESCOC(=O)C(F)Cc1cc(Br)c(Oc2ccc(N)c(N)c2)c(Br)c1
InChIInChI=1S/C16H15Br2FN2O3/c1-23-16(22)12(19)6-8-4-10(17)15(11(18)5-8)24-9-2-3-13(20)14(21)7-9/h2-5,7,12H,6,20-21H2,1H3
InChIKeyOSALXKLCBXGQIP-UHFFFAOYSA-N
XLogP4.22
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.11
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate?
The IUPAC name of methyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate (CID 57435275) is methyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate.
What is the SMILES notation for methyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate?
The canonical SMILES for methyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate is COC(=O)C(F)Cc1cc(Br)c(Oc2ccc(N)c(N)c2)c(Br)c1.
What is the InChIKey of methyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate?
The InChIKey is OSALXKLCBXGQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2FN2O3/c1-23-16(22)12(19)6-8-4-10(17)15(11(18)5-8)24-9-2-3-13(20)14(21)7-9/h2-5,7,12H,6,20-21H2,1H3.
What are the key properties of methyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate?
methyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate has a molecular weight of 462.11 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dibromo-4-(3,4-diaminophenoxy)phenyl]-2-fluoropropanoate is sourced from PubChem (CID 57435275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).