2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid

C14H6Br4FNO3 — CID 88967282

IUPAC2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H6Br4FNO3/c15-9-7(8(14(22)23)10(16)12(18)11(9)17)13(21)20-6-3-1-5(19)2-4-6/h1-4H,(H,20,21)(H,22,23)
InChIKeyWIIAOVMPNZFILV-UHFFFAOYSA-N
MW574.82 g/mol
LogP5.83
Rot. Bonds3

About 2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid

2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid (PubChem CID 88967282) has the molecular formula C14H6Br4FNO3 and a molecular weight of 574.82 g/mol. Its IUPAC name is 2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid
PubChem CID88967282
Molecular FormulaC14H6Br4FNO3
Molecular Weight574.82 g/mol
Exact Mass570.71
IUPAC Name2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H6Br4FNO3/c15-9-7(8(14(22)23)10(16)12(18)11(9)17)13(21)20-6-3-1-5(19)2-4-6/h1-4H,(H,20,21)(H,22,23)
InChIKeyWIIAOVMPNZFILV-UHFFFAOYSA-N
XLogP5.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.82
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid (CID 88967282) is 2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid is O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid?
The InChIKey is WIIAOVMPNZFILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br4FNO3/c15-9-7(8(14(22)23)10(16)12(18)11(9)17)13(21)20-6-3-1-5(19)2-4-6/h1-4H,(H,20,21)(H,22,23).
What are the key properties of 2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid?
2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid has a molecular weight of 574.82 g/mol, XLogP of 5.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 88967282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).