1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid
C43H27F5N6O6 — CID 159950593
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)ncn2-c1ccc(C(F)(F)F)cc1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1.O=C(O)c1ccc2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C15H9F3N2O2.C14H8F2N2O2.C14H10N2O2/c16-15(17,18)10-2-4-11(5-3-10)20-8-19-12-7-9(14(21)22)1-6-13(12)20;15-10-3-2-9(6-11(10)16)18-7-17-12-5-8(14(19)20)1-4-13(12)18;17-14(18)10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h1-8H,(H,21,22);1-7H,(H,19,20);1-9H,(H,17,18)
InChIKeyOCBFMFATCNVPPA-UHFFFAOYSA-N
MW818.72 g/mol
LogP9.47
Rot. Bonds6
About 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid
1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid (PubChem CID 159950593) has the molecular formula C43H27F5N6O6 and a molecular weight of 818.72 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid |
|---|---|
| PubChem CID | 159950593 |
| Molecular Formula | C43H27F5N6O6 |
| Molecular Weight | 818.72 g/mol |
| Exact Mass | 818.19 |
| IUPAC Name | 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid |
| SMILES | O=C(O)c1ccc2c(c1)ncn2-c1ccc(C(F)(F)F)cc1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1.O=C(O)c1ccc2c(c1)ncn2-c1ccccc1 |
| InChI | InChI=1S/C15H9F3N2O2.C14H8F2N2O2.C14H10N2O2/c16-15(17,18)10-2-4-11(5-3-10)20-8-19-12-7-9(14(21)22)1-6-13(12)20;15-10-3-2-9(6-11(10)16)18-7-17-12-5-8(14(19)20)1-4-13(12)18;17-14(18)10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h1-8H,(H,21,22);1-7H,(H,19,20);1-9H,(H,17,18) |
| InChIKey | OCBFMFATCNVPPA-UHFFFAOYSA-N |
| XLogP | 9.47 |
| TPSA | 165.36 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 60 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 818.72 |
| LogP ≤ 5 | 9.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid (CID 159950593) is 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)ncn2-c1ccc(C(F)(F)F)cc1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1.O=C(O)c1ccc2c(c1)ncn2-c1ccccc1.
What is the InChIKey of 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is OCBFMFATCNVPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2.C14H8F2N2O2.C14H10N2O2/c16-15(17,18)10-2-4-11(5-3-10)20-8-19-12-7-9(14(21)22)1-6-13(12)20;15-10-3-2-9(6-11(10)16)18-7-17-12-5-8(14(19)20)1-4-13(12)18;17-14(18)10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h1-8H,(H,21,22);1-7H,(H,19,20);1-9H,(H,17,18).
What are the key properties of 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid?
1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 818.72 g/mol, XLogP of 9.47, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159950593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159950593 — identifiers, structure, computed properties (public domain)
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