methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate

C10H7F3INO3 — CID 11845889

IUPACmethyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(I)c(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H7F3INO3/c1-18-8(16)5-2-3-6(14)7(4-5)15-9(17)10(11,12)13/h2-4H,1H3,(H,15,17)
InChIKeyDJIMHSXNJBKORQ-UHFFFAOYSA-N
MW373.07 g/mol
LogP2.58
Rot. Bonds2

About methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate

methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 11845889) has the molecular formula C10H7F3INO3 and a molecular weight of 373.07 g/mol. Its IUPAC name is methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID11845889
Molecular FormulaC10H7F3INO3
Molecular Weight373.07 g/mol
Exact Mass372.94
IUPAC Namemethyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(I)c(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H7F3INO3/c1-18-8(16)5-2-3-6(14)7(4-5)15-9(17)10(11,12)13/h2-4H,1H3,(H,15,17)
InChIKeyDJIMHSXNJBKORQ-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.07
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-iodophenyl)-2,2,2-trifluoroacetamide
CID 87693092
methyl 4-(4-methylphenyl)sulfanyl-3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 141142910
methyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate
CID 168957425
methyl 4-iodo-3-propan-2-ylbenzoate
CID 134691911
methyl 5,8-diiodonaphthalene-2-carboxylate
CID 121007649
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate
CID 71061943
methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate
CID 31418792
N-(5-acetyl-2-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 82156351
3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid
CID 142435905
4-iodo-3-(propanoylamino)benzoic acid
CID 127019066
methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate
CID 177474866

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 11845889) is methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate is COC(=O)c1ccc(I)c(NC(=O)C(F)(F)F)c1.
What is the InChIKey of methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is DJIMHSXNJBKORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3INO3/c1-18-8(16)5-2-3-6(14)7(4-5)15-9(17)10(11,12)13/h2-4H,1H3,(H,15,17).
What are the key properties of methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate?
methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 373.07 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 11845889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).