2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole

C14H13ClF2N4 — CID 82872686

IUPAC2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
SMILESCn1ccc(Cn2c(CCCl)nc3ccc(F)c(F)c32)n1
InChIInChI=1S/C14H13ClF2N4/c1-20-7-5-9(19-20)8-21-12(4-6-15)18-11-3-2-10(16)13(17)14(11)21/h2-3,5,7H,4,6,8H2,1H3
InChIKeySZHJPORQVDUGDV-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.88
Rot. Bonds4

About 2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole

2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole (PubChem CID 82872686) has the molecular formula C14H13ClF2N4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
PubChem CID82872686
Molecular FormulaC14H13ClF2N4
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
SMILESCn1ccc(Cn2c(CCCl)nc3ccc(F)c(F)c32)n1
InChIInChI=1S/C14H13ClF2N4/c1-20-7-5-9(19-20)8-21-12(4-6-15)18-11-3-2-10(16)13(17)14(11)21/h2-3,5,7H,4,6,8H2,1H3
InChIKeySZHJPORQVDUGDV-UHFFFAOYSA-N
XLogP2.88
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
CID 103463023
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420558
2-(2-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763416
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 62531882
2-(2-chloroethyl)-5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-b]pyridine
CID 82874251
2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763510
2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole
CID 62532053
1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole
CID 62532229
2-(2-chloroethyl)-1-(2-cyclopentylethyl)-6,7-difluorobenzimidazole
CID 62531724
2-(2-chloroethyl)-1-(cyclobutylmethyl)-6,7-difluorobenzimidazole
CID 55086323

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole (CID 82872686) is 2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole is Cn1ccc(Cn2c(CCCl)nc3ccc(F)c(F)c32)n1.
What is the InChIKey of 2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
The InChIKey is SZHJPORQVDUGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N4/c1-20-7-5-9(19-20)8-21-12(4-6-15)18-11-3-2-10(16)13(17)14(11)21/h2-3,5,7H,4,6,8H2,1H3.
What are the key properties of 2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole has a molecular weight of 310.74 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 82872686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).