5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid

C15H9F3INO4 — CID 45345893

IUPAC5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H9F3INO4/c16-15(17,18)24-10-4-1-8(2-5-10)13(21)20-12-6-3-9(19)7-11(12)14(22)23/h1-7H,(H,20,21)(H,22,23)
InChIKeyCGUMPIVDQOHLFV-UHFFFAOYSA-N
MW451.14 g/mol
LogP4.14
Rot. Bonds4

About 5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid

5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid (PubChem CID 45345893) has the molecular formula C15H9F3INO4 and a molecular weight of 451.14 g/mol. Its IUPAC name is 5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid
PubChem CID45345893
Molecular FormulaC15H9F3INO4
Molecular Weight451.14 g/mol
Exact Mass450.95
IUPAC Name5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H9F3INO4/c16-15(17,18)24-10-4-1-8(2-5-10)13(21)20-12-6-3-9(19)7-11(12)14(22)23/h1-7H,(H,20,21)(H,22,23)
InChIKeyCGUMPIVDQOHLFV-UHFFFAOYSA-N
XLogP4.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.14
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853
3-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid;hydrochloride
CID 67278377
5-iodo-2-[(4-iodobenzoyl)carbamothioylamino]benzoic acid
CID 5179927
methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 122424116
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
4-sulfanyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 107020507
N-(3,4-dichlorophenyl)-4-(trifluoromethoxy)benzamide
CID 18267923
N-(5-chloro-2-methylphenyl)-4-(trifluoromethoxy)benzamide
CID 2107466
4-iodo-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 43034347
3-[(4-methylbenzoyl)amino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 20775718
N-(2-tert-butylphenyl)-4-(trifluoromethoxy)benzamide
CID 2441416

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid?
The IUPAC name of 5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid (CID 45345893) is 5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid?
The canonical SMILES for 5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid is O=C(Nc1ccc(I)cc1C(=O)O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid?
The InChIKey is CGUMPIVDQOHLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3INO4/c16-15(17,18)24-10-4-1-8(2-5-10)13(21)20-12-6-3-9(19)7-11(12)14(22)23/h1-7H,(H,20,21)(H,22,23).
What are the key properties of 5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid?
5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid has a molecular weight of 451.14 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid is sourced from PubChem (CID 45345893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).