2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid

C14H4Br3F4NO3 — CID 162705163

IUPAC2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid
SMILESO=C(Nc1c(F)c(F)c(C(=O)O)c(F)c1F)c1cc(Br)cc(Br)c1Br
InChIInChI=1S/C14H4Br3F4NO3/c15-3-1-4(7(17)5(16)2-3)13(23)22-12-10(20)8(18)6(14(24)25)9(19)11(12)21/h1-2H,(H,22,23)(H,24,25)
InChIKeyDYKUOBHEJDEZLJ-UHFFFAOYSA-N
MW549.89 g/mol
LogP5.48
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid

2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid (PubChem CID 162705163) has the molecular formula C14H4Br3F4NO3 and a molecular weight of 549.89 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid
PubChem CID162705163
Molecular FormulaC14H4Br3F4NO3
Molecular Weight549.89 g/mol
Exact Mass546.77
IUPAC Name2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid
SMILESO=C(Nc1c(F)c(F)c(C(=O)O)c(F)c1F)c1cc(Br)cc(Br)c1Br
InChIInChI=1S/C14H4Br3F4NO3/c15-3-1-4(7(17)5(16)2-3)13(23)22-12-10(20)8(18)6(14(24)25)9(19)11(12)21/h1-2H,(H,22,23)(H,24,25)
InChIKeyDYKUOBHEJDEZLJ-UHFFFAOYSA-N
XLogP5.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.89
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5,6-tribromo-1-N,3-N-bis(2,4,6-tribromophenyl)benzene-1,3-dicarboxamide
CID 101287009
2,5-dibromo-N-(2,3,5,6-tetrafluorophenyl)benzamide
CID 107642067
4-bromo-2-fluoro-N-(2,4,6-tribromophenyl)benzamide
CID 43126410
2-[(4-bromo-2,6-difluorophenyl)carbamoyl]benzoic acid
CID 65470052
4-bromo-N-(2,6-dibromophenyl)-2,6-difluorobenzamide
CID 107600670
2-fluoro-5-methyl-N-(2,4,6-tribromophenyl)benzamide
CID 62509199
N-(4-bromo-2,6-difluorophenyl)-2,3,4-trifluorobenzamide
CID 79754685
N-(4-bromo-2,6-difluorophenyl)-2,3-difluorobenzamide
CID 65469148
3,5-dibromo-2-[(4-methylbenzoyl)amino]benzoic acid
CID 63111958
3-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-fluorobenzamide
CID 106545347
5-bromo-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]benzamide
CID 56647411
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid (CID 162705163) is 2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid is O=C(Nc1c(F)c(F)c(C(=O)O)c(F)c1F)c1cc(Br)cc(Br)c1Br.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid?
The InChIKey is DYKUOBHEJDEZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Br3F4NO3/c15-3-1-4(7(17)5(16)2-3)13(23)22-12-10(20)8(18)6(14(24)25)9(19)11(12)21/h1-2H,(H,22,23)(H,24,25).
What are the key properties of 2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid?
2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid has a molecular weight of 549.89 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[(2,3,5-tribromobenzoyl)amino]benzoic acid is sourced from PubChem (CID 162705163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).