5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline

C16H13F2N3 — CID 104557785

IUPAC5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESFc1cc2nc(-c3cccc4c3CCNC4)[nH]c2cc1F
InChIInChI=1S/C16H13F2N3/c17-12-6-14-15(7-13(12)18)21-16(20-14)11-3-1-2-9-8-19-5-4-10(9)11/h1-3,6-7,19H,4-5,8H2,(H,20,21)
InChIKeyGWGVCPDIUAYCRW-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.15
Rot. Bonds1

About 5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline

5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 104557785) has the molecular formula C16H13F2N3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID104557785
Molecular FormulaC16H13F2N3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESFc1cc2nc(-c3cccc4c3CCNC4)[nH]c2cc1F
InChIInChI=1S/C16H13F2N3/c17-12-6-14-15(7-13(12)18)21-16(20-14)11-3-1-2-9-8-19-5-4-10(9)11/h1-3,6-7,19H,4-5,8H2,(H,20,21)
InChIKeyGWGVCPDIUAYCRW-UHFFFAOYSA-N
XLogP3.15
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5,6-difluoro-1H-benzimidazol-2-yl)benzene-1,2-diol
CID 136928229
2-chloro-6-(5,6-difluoro-1H-benzimidazol-2-yl)aniline
CID 107049774
5-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline
CID 56861224
2-(9H-fluoren-4-yl)-6-fluoro-1H-benzimidazole-5-carbonitrile
CID 142778532
3-(5,6-difluoro-1H-benzimidazol-2-yl)-4-fluoroaniline
CID 60835368
2-(2,3-dihydro-1H-inden-5-yl)-5,6-difluoro-1H-benzimidazole
CID 60978770
5,6-difluoro-2-(2,4,6-trifluorophenyl)-1H-benzimidazole
CID 65100266
4-(5,6-difluoro-1H-benzimidazol-2-yl)phenol
CID 135927902
5,6-dichloro-2-(2-chloro-3-fluorophenyl)-1H-benzimidazole
CID 82004589
2-(2,5-dibromophenyl)-5,6-difluoro-1H-benzimidazole
CID 114373862
2-(5-chloro-2-methylphenyl)-5,6-difluoro-1H-benzimidazole
CID 82883776
8-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 103144140

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline (CID 104557785) is 5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline is Fc1cc2nc(-c3cccc4c3CCNC4)[nH]c2cc1F.
What is the InChIKey of 5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is GWGVCPDIUAYCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3/c17-12-6-14-15(7-13(12)18)21-16(20-14)11-3-1-2-9-8-19-5-4-10(9)11/h1-3,6-7,19H,4-5,8H2,(H,20,21).
What are the key properties of 5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline?
5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 285.30 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 104557785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).