potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate

C17H13F2KN2O2 — CID 158515896

IUPACpotassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate
SMILESCc1ccc(Cc2c(C(=O)[O-])cc3c(ncn3C)c2F)c(F)c1.[K+]
InChIInChI=1S/C17H14F2N2O2.K/c1-9-3-4-10(13(18)5-9)6-11-12(17(22)23)7-14-16(15(11)19)20-8-21(14)2;/h3-5,7-8H,6H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyHLPUJPKKESYUTF-UHFFFAOYSA-M
MW354.40 g/mol
LogP-0.88
Rot. Bonds3

About potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate

potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate (PubChem CID 158515896) has the molecular formula C17H13F2KN2O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namepotassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate
PubChem CID158515896
Molecular FormulaC17H13F2KN2O2
Molecular Weight354.40 g/mol
Exact Mass354.06
IUPAC Namepotassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate
SMILESCc1ccc(Cc2c(C(=O)[O-])cc3c(ncn3C)c2F)c(F)c1.[K+]
InChIInChI=1S/C17H14F2N2O2.K/c1-9-3-4-10(13(18)5-9)6-11-12(17(22)23)7-14-16(15(11)19)20-8-21(14)2;/h3-5,7-8H,6H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyHLPUJPKKESYUTF-UHFFFAOYSA-M
XLogP-0.88
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4-bromo-2-fluorophenyl)methyl]-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
CID 148792265
sodium;4-bromo-2-chloro-1-iodobenzene;6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazole-5-carboxylate;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 161225692
ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
CID 142991585
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone
CID 58324300
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone
CID 58324213
6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane
CID 142991641
1-(6-amino-7-fluoro-3-methylbenzimidazol-5-yl)ethanone
CID 89387906
2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 158652939
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide
CID 58781096
1-(2-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 115784443
dipotassium;4-methylphthalate
CID 140576906
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
CID 58781122

Frequently Asked Questions

What is the IUPAC name of potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate?
The IUPAC name of potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate (CID 158515896) is potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate?
The canonical SMILES for potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate is Cc1ccc(Cc2c(C(=O)[O-])cc3c(ncn3C)c2F)c(F)c1.[K+].
What is the InChIKey of potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate?
The InChIKey is HLPUJPKKESYUTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14F2N2O2.K/c1-9-3-4-10(13(18)5-9)6-11-12(17(22)23)7-14-16(15(11)19)20-8-21(14)2;/h3-5,7-8H,6H2,1-2H3,(H,22,23);/q;+1/p-1.
What are the key properties of potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate?
potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate has a molecular weight of 354.40 g/mol, XLogP of -0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 158515896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).