2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole

C16H21ClF2N2 — CID 115569242

IUPAC2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole
SMILESCCCCCCCCn1c(CCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C16H21ClF2N2/c1-2-3-4-5-6-7-10-21-14(11-17)20-13-9-8-12(18)15(19)16(13)21/h8-9H,2-7,10-11H2,1H3
InChIKeyYRJPQISDNNFSFP-UHFFFAOYSA-N
MW314.81 g/mol
LogP5.41
Rot. Bonds8

About 2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole

2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole (PubChem CID 115569242) has the molecular formula C16H21ClF2N2 and a molecular weight of 314.81 g/mol. Its IUPAC name is 2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole
PubChem CID115569242
Molecular FormulaC16H21ClF2N2
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole
SMILESCCCCCCCCn1c(CCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C16H21ClF2N2/c1-2-3-4-5-6-7-10-21-14(11-17)20-13-9-8-12(18)15(19)16(13)21/h8-9H,2-7,10-11H2,1H3
InChIKeyYRJPQISDNNFSFP-UHFFFAOYSA-N
XLogP5.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.81
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-6,7-difluoro-1-(4-methylpentyl)benzimidazole
CID 63004461
2-(chloromethyl)-1-(2-ethylhexyl)-6,7-difluorobenzimidazole
CID 107817185
2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 62993069
1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole
CID 62532229
2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole
CID 62532053
5-chloro-2-(chloromethyl)-1-octylbenzimidazole
CID 115569202
methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 55086421
2-(chloromethyl)-6,7-difluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 62533402
2-(chloromethyl)-6,7-difluoro-1-(2-piperidin-1-ylethyl)benzimidazole
CID 62531896
2-(chloromethyl)-3-hexyl-5-methylimidazo[4,5-b]pyridine
CID 81135625
4-[2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]ethyl]morpholine
CID 62533395
2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole
CID 63545394

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole (CID 115569242) is 2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole is CCCCCCCCn1c(CCl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole?
The InChIKey is YRJPQISDNNFSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF2N2/c1-2-3-4-5-6-7-10-21-14(11-17)20-13-9-8-12(18)15(19)16(13)21/h8-9H,2-7,10-11H2,1H3.
What are the key properties of 2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole?
2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole has a molecular weight of 314.81 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole is sourced from PubChem (CID 115569242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).