5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid

C9H4ClF3INO3 — CID 167721321

IUPAC5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(I)c1NC(=O)C(F)(F)F
InChIInChI=1S/C9H4ClF3INO3/c10-3-1-4(7(16)17)6(5(14)2-3)15-8(18)9(11,12)13/h1-2H,(H,15,18)(H,16,17)
InChIKeyCKJYBJJILULOHS-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.14
Rot. Bonds2

About 5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid

5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 167721321) has the molecular formula C9H4ClF3INO3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID167721321
Molecular FormulaC9H4ClF3INO3
Molecular Weight393.49 g/mol
Exact Mass392.89
IUPAC Name5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(I)c1NC(=O)C(F)(F)F
InChIInChI=1S/C9H4ClF3INO3/c10-3-1-4(7(16)17)6(5(14)2-3)15-8(18)9(11,12)13/h1-2H,(H,15,18)(H,16,17)
InChIKeyCKJYBJJILULOHS-UHFFFAOYSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
CID 71360091
5-chloro-3-iodo-2-methylbenzoic acid
CID 82883475
5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid
CID 167716763
3,5-dichloro-2-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 55122374
N-(5-chloro-2-iodophenyl)-2,2,2-trifluoroacetamide
CID 87693092
N-(3,5-dichloro-2-iodophenyl)-2,2,2-trifluoroacetamide
CID 162537552
2-amino-5-chloro-3-iodobenzoic acid
CID 53441656
3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 10019069
3,5-dichloro-2-[(5-iodothiophene-3-carbonyl)amino]benzoic acid
CID 79685256
N-(2-bromo-4-chloro-6-methoxyphenyl)-2,2,2-trifluoroacetamide
CID 166517759
5-chloro-3-fluoro-2-iodobenzoic acid
CID 171001878
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3249221

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 167721321) is 5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid is O=C(O)c1cc(Cl)cc(I)c1NC(=O)C(F)(F)F.
What is the InChIKey of 5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is CKJYBJJILULOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3INO3/c10-3-1-4(7(16)17)6(5(14)2-3)15-8(18)9(11,12)13/h1-2H,(H,15,18)(H,16,17).
What are the key properties of 5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 393.49 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-iodo-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 167721321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).