2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole

C12H9ClF2N4 — CID 79778914

IUPAC2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole
SMILESCn1cc(-n2c(CCl)nc3ccc(F)c(F)c32)cn1
InChIInChI=1S/C12H9ClF2N4/c1-18-6-7(5-16-18)19-10(4-13)17-9-3-2-8(14)11(15)12(9)19/h2-3,5-6H,4H2,1H3
InChIKeyIPKBCDSIBUSRBA-UHFFFAOYSA-N
MW282.68 g/mol
LogP2.78
Rot. Bonds2

About 2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole

2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole (PubChem CID 79778914) has the molecular formula C12H9ClF2N4 and a molecular weight of 282.68 g/mol. Its IUPAC name is 2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole
PubChem CID79778914
Molecular FormulaC12H9ClF2N4
Molecular Weight282.68 g/mol
Exact Mass282.05
IUPAC Name2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole
SMILESCn1cc(-n2c(CCl)nc3ccc(F)c(F)c32)cn1
InChIInChI=1S/C12H9ClF2N4/c1-18-6-7(5-16-18)19-10(4-13)17-9-3-2-8(14)11(15)12(9)19/h2-3,5-6H,4H2,1H3
InChIKeyIPKBCDSIBUSRBA-UHFFFAOYSA-N
XLogP2.78
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole (CID 79778914) is 2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole is Cn1cc(-n2c(CCl)nc3ccc(F)c(F)c32)cn1.
What is the InChIKey of 2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole?
The InChIKey is IPKBCDSIBUSRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N4/c1-18-6-7(5-16-18)19-10(4-13)17-9-3-2-8(14)11(15)12(9)19/h2-3,5-6H,4H2,1H3.
What are the key properties of 2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole?
2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole has a molecular weight of 282.68 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole is sourced from PubChem (CID 79778914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).