4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid

C16H11BrF3NO3 — CID 173253742

IUPAC4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CCC(=NO)c1c(F)cc(-c2ccc(Br)cc2)c(F)c1F
InChIInChI=1S/C16H11BrF3NO3/c17-9-3-1-8(2-4-9)10-7-11(18)14(16(20)15(10)19)12(21-24)5-6-13(22)23/h1-4,7,24H,5-6H2,(H,22,23)
InChIKeyAQYSNEAOWGZDLL-UHFFFAOYSA-N
MW402.17 g/mol
LogP4.58
Rot. Bonds5

About 4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid

4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid (PubChem CID 173253742) has the molecular formula C16H11BrF3NO3 and a molecular weight of 402.17 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid
PubChem CID173253742
Molecular FormulaC16H11BrF3NO3
Molecular Weight402.17 g/mol
Exact Mass400.99
IUPAC Name4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CCC(=NO)c1c(F)cc(-c2ccc(Br)cc2)c(F)c1F
InChIInChI=1S/C16H11BrF3NO3/c17-9-3-1-8(2-4-9)10-7-11(18)14(16(20)15(10)19)12(21-24)5-6-13(22)23/h1-4,7,24H,5-6H2,(H,22,23)
InChIKeyAQYSNEAOWGZDLL-UHFFFAOYSA-N
XLogP4.58
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.17
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid?
The IUPAC name of 4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid (CID 173253742) is 4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid.
What is the SMILES notation for 4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid?
The canonical SMILES for 4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid is O=C(O)CCC(=NO)c1c(F)cc(-c2ccc(Br)cc2)c(F)c1F.
What is the InChIKey of 4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid?
The InChIKey is AQYSNEAOWGZDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3NO3/c17-9-3-1-8(2-4-9)10-7-11(18)14(16(20)15(10)19)12(21-24)5-6-13(22)23/h1-4,7,24H,5-6H2,(H,22,23).
What are the key properties of 4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid?
4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid has a molecular weight of 402.17 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-2,3,6-trifluorophenyl]-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 173253742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).