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

C16H13F2N3 — CID 81448504

IUPAC4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESFc1cc(F)c2nc(C3CNCc4ccccc43)[nH]c2c1
InChIInChI=1S/C16H13F2N3/c17-10-5-13(18)15-14(6-10)20-16(21-15)12-8-19-7-9-3-1-2-4-11(9)12/h1-6,12,19H,7-8H2,(H,20,21)
InChIKeyOJGSURBCFKITDA-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.08
Rot. Bonds1

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

4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 81448504) has the molecular formula C16H13F2N3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID81448504
Molecular FormulaC16H13F2N3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESFc1cc(F)c2nc(C3CNCc4ccccc43)[nH]c2c1
InChIInChI=1S/C16H13F2N3/c17-10-5-13(18)15-14(6-10)20-16(21-15)12-8-19-7-9-3-1-2-4-11(9)12/h1-6,12,19H,7-8H2,(H,20,21)
InChIKeyOJGSURBCFKITDA-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline (CID 81448504) is 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline is Fc1cc(F)c2nc(C3CNCc4ccccc43)[nH]c2c1.
What is the InChIKey of 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is OJGSURBCFKITDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3/c17-10-5-13(18)15-14(6-10)20-16(21-15)12-8-19-7-9-3-1-2-4-11(9)12/h1-6,12,19H,7-8H2,(H,20,21).
What are the key properties of 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline?
4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 285.30 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 81448504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).