3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid

C14H9F3INO2 — CID 22226015

IUPAC3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(F)c(F)cc(F)c1C(=O)O
InChIInChI=1S/C14H9F3INO2/c1-6-4-7(18)2-3-10(6)19-13-11(14(20)21)8(15)5-9(16)12(13)17/h2-5,19H,1H3,(H,20,21)
InChIKeyFVGSZWKXTGCRHP-UHFFFAOYSA-N
MW407.13 g/mol
LogP4.46
Rot. Bonds3

About 3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid

3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid (PubChem CID 22226015) has the molecular formula C14H9F3INO2 and a molecular weight of 407.13 g/mol. Its IUPAC name is 3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid.

Molecular Properties

Compound Name3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid
PubChem CID22226015
Molecular FormulaC14H9F3INO2
Molecular Weight407.13 g/mol
Exact Mass406.96
IUPAC Name3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid
SMILESCc1cc(I)ccc1Nc1c(F)c(F)cc(F)c1C(=O)O
InChIInChI=1S/C14H9F3INO2/c1-6-4-7(18)2-3-10(6)19-13-11(14(20)21)8(15)5-9(16)12(13)17/h2-5,19H,1H3,(H,20,21)
InChIKeyFVGSZWKXTGCRHP-UHFFFAOYSA-N
XLogP4.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone
CID 23526715
3,4-difluoro-5-(1-hydroxypropan-2-ylcarbamoyl)-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243958
4-fluoro-5-(4-iodo-2-methylanilino)-1-methyl-3H-indol-1-ium-6-carboxylic acid
CID 71210840
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
CID 58781122
N-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]cyclopentanesulfonamide
CID 143399893
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopropyl]oxy-2-(4-iodo-2-methylanilino)benzamide
CID 22286146
N'-(4-iodo-2-methylphenyl)-N-methyloxamide
CID 47224837
5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244042
1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone
CID 176938927
3,4-difluoro-5-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22243987
2,3-difluoro-4-(4-iodo-2-methylanilino)-5-(2-morpholin-4-ylethylcarbamoyl)benzoic acid
CID 87903700
2,3,4,5-tetrafluoro-6-(2-methylanilino)benzoic acid
CID 4549316

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid?
The IUPAC name of 3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid (CID 22226015) is 3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid.
What is the SMILES notation for 3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid?
The canonical SMILES for 3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid is Cc1cc(I)ccc1Nc1c(F)c(F)cc(F)c1C(=O)O.
What is the InChIKey of 3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid?
The InChIKey is FVGSZWKXTGCRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3INO2/c1-6-4-7(18)2-3-10(6)19-13-11(14(20)21)8(15)5-9(16)12(13)17/h2-5,19H,1H3,(H,20,21).
What are the key properties of 3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid?
3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid has a molecular weight of 407.13 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid is sourced from PubChem (CID 22226015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).