(E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide

C9H6Br2FNO2 — CID 170877702

IUPAC(E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide
SMILESNC(=O)/C=C/c1cc(Br)c(F)c(Br)c1O
InChIInChI=1S/C9H6Br2FNO2/c10-5-3-4(1-2-6(13)14)9(15)7(11)8(5)12/h1-3,15H,(H2,13,14)/b2-1+
InChIKeyMIWDAMHEVHJBPJ-OWOJBTEDSA-N
MW338.96 g/mol
LogP2.55
Rot. Bonds2

About (E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide

(E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide (PubChem CID 170877702) has the molecular formula C9H6Br2FNO2 and a molecular weight of 338.96 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide
PubChem CID170877702
Molecular FormulaC9H6Br2FNO2
Molecular Weight338.96 g/mol
Exact Mass336.87
IUPAC Name(E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide
SMILESNC(=O)/C=C/c1cc(Br)c(F)c(Br)c1O
InChIInChI=1S/C9H6Br2FNO2/c10-5-3-4(1-2-6(13)14)9(15)7(11)8(5)12/h1-3,15H,(H2,13,14)/b2-1+
InChIKeyMIWDAMHEVHJBPJ-OWOJBTEDSA-N
XLogP2.55
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.96
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide (CID 170877702) is (E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide is NC(=O)/C=C/c1cc(Br)c(F)c(Br)c1O.
What is the InChIKey of (E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide?
The InChIKey is MIWDAMHEVHJBPJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6Br2FNO2/c10-5-3-4(1-2-6(13)14)9(15)7(11)8(5)12/h1-3,15H,(H2,13,14)/b2-1+.
What are the key properties of (E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide?
(E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide has a molecular weight of 338.96 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 170877702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).