2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid

C18H12F3IN4O2 — CID 70130305

IUPAC2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(C(C)(I)c2nc3c(F)cc(F)c(F)c3[nH]2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C18H12F3IN4O2/c1-18(22,16-24-13-9(20)6-8(19)12(21)14(13)25-16)17-23-10-4-3-7(15(27)28)5-11(10)26(17)2/h3-6H,1-2H3,(H,24,25)(H,27,28)
InChIKeyYCRWDNGALJAESP-UHFFFAOYSA-N
MW500.22 g/mol
LogP4.26
Rot. Bonds3

About 2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid

2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 70130305) has the molecular formula C18H12F3IN4O2 and a molecular weight of 500.22 g/mol. Its IUPAC name is 2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid
PubChem CID70130305
Molecular FormulaC18H12F3IN4O2
Molecular Weight500.22 g/mol
Exact Mass500.00
IUPAC Name2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESCn1c(C(C)(I)c2nc3c(F)cc(F)c(F)c3[nH]2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C18H12F3IN4O2/c1-18(22,16-24-13-9(20)6-8(19)12(21)14(13)25-16)17-23-10-4-3-7(15(27)28)5-11(10)26(17)2/h3-6H,1-2H3,(H,24,25)(H,27,28)
InChIKeyYCRWDNGALJAESP-UHFFFAOYSA-N
XLogP4.26
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.22
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5,6-difluoro-1H-benzimidazol-2-yl)benzimidazole-5-carboxylic acid
CID 163890077
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
2-acetyl-3-methylbenzimidazole-5-carboxylic acid
CID 84622776
3-(2,3,5-trifluorophenyl)benzimidazole-5-carboxylic acid
CID 82774507
2-tert-butyl-3-(3-methylbutyl)benzimidazole-5-carboxylic acid
CID 82768908
3-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82791370
3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82768907
2-[(dimethylamino)methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 83967736
3-methylimidazo[1,2-a]benzimidazole-2,7-dicarboxylic acid
CID 84637569
2-(1,6-dimethylbenzimidazol-2-yl)-2-methylpropanoic acid
CID 83857993
3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967729
3-(2-amino-2-oxoethyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82790528

Frequently Asked Questions

What is the IUPAC name of 2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid (CID 70130305) is 2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid is Cn1c(C(C)(I)c2nc3c(F)cc(F)c(F)c3[nH]2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid?
The InChIKey is YCRWDNGALJAESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3IN4O2/c1-18(22,16-24-13-9(20)6-8(19)12(21)14(13)25-16)17-23-10-4-3-7(15(27)28)5-11(10)26(17)2/h3-6H,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid?
2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 500.22 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-iodo-1-(4,6,7-trifluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 70130305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).