2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile

C16H12F2N4 — CID 170579471

IUPAC2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile
SMILESCC(Nc1nc2c(C#N)cccc2[nH]1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H12F2N4/c1-9(10-5-6-12(17)13(18)7-10)20-16-21-14-4-2-3-11(8-19)15(14)22-16/h2-7,9H,1H3,(H2,20,21,22)
InChIKeyMRQFXVMHPDZASX-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.89
Rot. Bonds3

About 2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile

2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile (PubChem CID 170579471) has the molecular formula C16H12F2N4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile
PubChem CID170579471
Molecular FormulaC16H12F2N4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile
SMILESCC(Nc1nc2c(C#N)cccc2[nH]1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H12F2N4/c1-9(10-5-6-12(17)13(18)7-10)20-16-21-14-4-2-3-11(8-19)15(14)22-16/h2-7,9H,1H3,(H2,20,21,22)
InChIKeyMRQFXVMHPDZASX-UHFFFAOYSA-N
XLogP3.89
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile (CID 170579471) is 2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile is CC(Nc1nc2c(C#N)cccc2[nH]1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile?
The InChIKey is MRQFXVMHPDZASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4/c1-9(10-5-6-12(17)13(18)7-10)20-16-21-14-4-2-3-11(8-19)15(14)22-16/h2-7,9H,1H3,(H2,20,21,22).
What are the key properties of 2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile?
2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile has a molecular weight of 298.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 170579471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).