2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole

C13H16F2N4 — CID 81449105

IUPAC2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole
SMILESFc1cc(F)c2nc(CN3CCCNCC3)[nH]c2c1
InChIInChI=1S/C13H16F2N4/c14-9-6-10(15)13-11(7-9)17-12(18-13)8-19-4-1-2-16-3-5-19/h6-7,16H,1-5,8H2,(H,17,18)
InChIKeyHZWBHNUIAMMHBG-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.64
Rot. Bonds2

About 2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole

2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole (PubChem CID 81449105) has the molecular formula C13H16F2N4 and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole
PubChem CID81449105
Molecular FormulaC13H16F2N4
Molecular Weight266.29 g/mol
Exact Mass266.13
IUPAC Name2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole
SMILESFc1cc(F)c2nc(CN3CCCNCC3)[nH]c2c1
InChIInChI=1S/C13H16F2N4/c14-9-6-10(15)13-11(7-9)17-12(18-13)8-19-4-1-2-16-3-5-19/h6-7,16H,1-5,8H2,(H,17,18)
InChIKeyHZWBHNUIAMMHBG-UHFFFAOYSA-N
XLogP1.64
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole?
The IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole (CID 81449105) is 2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole.
What is the SMILES notation for 2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole?
The canonical SMILES for 2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole is Fc1cc(F)c2nc(CN3CCCNCC3)[nH]c2c1.
What is the InChIKey of 2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole?
The InChIKey is HZWBHNUIAMMHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4/c14-9-6-10(15)13-11(7-9)17-12(18-13)8-19-4-1-2-16-3-5-19/h6-7,16H,1-5,8H2,(H,17,18).
What are the key properties of 2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole?
2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole has a molecular weight of 266.29 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-ylmethyl)-4,6-difluoro-1H-benzimidazole is sourced from PubChem (CID 81449105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).