7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid

C16H13FIN3O2 — CID 58781122

IUPAC7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc2c(ncn2C)c1F
InChIInChI=1S/C16H13FIN3O2/c1-8-5-9(18)3-4-11(8)20-14-10(16(22)23)6-12-15(13(14)17)19-7-21(12)2/h3-7,20H,1-2H3,(H,22,23)
InChIKeyQTQKSJMGWWERPX-UHFFFAOYSA-N
MW425.20 g/mol
LogP4.07
Rot. Bonds3

About 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid

7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 58781122) has the molecular formula C16H13FIN3O2 and a molecular weight of 425.20 g/mol. Its IUPAC name is 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
PubChem CID58781122
Molecular FormulaC16H13FIN3O2
Molecular Weight425.20 g/mol
Exact Mass425.00
IUPAC Name7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
SMILESCc1cc(I)ccc1Nc1c(C(=O)O)cc2c(ncn2C)c1F
InChIInChI=1S/C16H13FIN3O2/c1-8-5-9(18)3-4-11(8)20-14-10(16(22)23)6-12-15(13(14)17)19-7-21(12)2/h3-7,20H,1-2H3,(H,22,23)
InChIKeyQTQKSJMGWWERPX-UHFFFAOYSA-N
XLogP4.07
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.20
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide
CID 58781096
N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide
CID 58781090
7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide
CID 58781116
6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane
CID 142991641
7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide
CID 58781136
3,4-difluoro-2-(4-iodo-2-methylanilino)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)benzoic acid
CID 22244041
N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
CID 58781123
5-[4-(2-aminoethyl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244042
methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate
CID 11478420
3,4,6-trifluoro-2-(4-iodo-2-methylanilino)benzoic acid
CID 22226015
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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid (CID 58781122) is 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid is Cc1cc(I)ccc1Nc1c(C(=O)O)cc2c(ncn2C)c1F.
What is the InChIKey of 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid?
The InChIKey is QTQKSJMGWWERPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FIN3O2/c1-8-5-9(18)3-4-11(8)20-14-10(16(22)23)6-12-15(13(14)17)19-7-21(12)2/h3-7,20H,1-2H3,(H,22,23).
What are the key properties of 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid?
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 425.20 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 58781122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).