3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole

C19H18Cl2N2 — CID 73330482

IUPAC3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole
SMILESCC(c1ccc(Cl)c(Cl)c1)n1cnc2cc3c(cc21)CCCC3
InChIInChI=1S/C19H18Cl2N2/c1-12(13-6-7-16(20)17(21)8-13)23-11-22-18-9-14-4-2-3-5-15(14)10-19(18)23/h6-12H,2-5H2,1H3
InChIKeyPPHTUZSVUNCAJF-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.83
Rot. Bonds2

About 3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole

3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole (PubChem CID 73330482) has the molecular formula C19H18Cl2N2 and a molecular weight of 345.27 g/mol. Its IUPAC name is 3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole.

Molecular Properties

Compound Name3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole
PubChem CID73330482
Molecular FormulaC19H18Cl2N2
Molecular Weight345.27 g/mol
Exact Mass344.08
IUPAC Name3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole
SMILESCC(c1ccc(Cl)c(Cl)c1)n1cnc2cc3c(cc21)CCCC3
InChIInChI=1S/C19H18Cl2N2/c1-12(13-6-7-16(20)17(21)8-13)23-11-22-18-9-14-4-2-3-5-15(14)10-19(18)23/h6-12H,2-5H2,1H3
InChIKeyPPHTUZSVUNCAJF-UHFFFAOYSA-N
XLogP5.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
The IUPAC name of 3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole (CID 73330482) is 3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole.
What is the SMILES notation for 3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
The canonical SMILES for 3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole is CC(c1ccc(Cl)c(Cl)c1)n1cnc2cc3c(cc21)CCCC3.
What is the InChIKey of 3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
The InChIKey is PPHTUZSVUNCAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2/c1-12(13-6-7-16(20)17(21)8-13)23-11-22-18-9-14-4-2-3-5-15(14)10-19(18)23/h6-12H,2-5H2,1H3.
What are the key properties of 3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole?
3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole has a molecular weight of 345.27 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole is sourced from PubChem (CID 73330482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).