2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole

C17H16ClFN2 — CID 104591930

IUPAC2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole
SMILESCC(Cn1c(CCl)nc2ccc(F)cc21)c1ccccc1
InChIInChI=1S/C17H16ClFN2/c1-12(13-5-3-2-4-6-13)11-21-16-9-14(19)7-8-15(16)20-17(21)10-18/h2-9,12H,10-11H2,1H3
InChIKeyNCKSZQLRMGVAEH-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.72
Rot. Bonds4

About 2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole

2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole (PubChem CID 104591930) has the molecular formula C17H16ClFN2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole
PubChem CID104591930
Molecular FormulaC17H16ClFN2
Molecular Weight302.78 g/mol
Exact Mass302.10
IUPAC Name2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole
SMILESCC(Cn1c(CCl)nc2ccc(F)cc21)c1ccccc1
InChIInChI=1S/C17H16ClFN2/c1-12(13-5-3-2-4-6-13)11-21-16-9-14(19)7-8-15(16)20-17(21)10-18/h2-9,12H,10-11H2,1H3
InChIKeyNCKSZQLRMGVAEH-UHFFFAOYSA-N
XLogP4.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-1-(2-phenylpropyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole (CID 104591930) is 2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole is CC(Cn1c(CCl)nc2ccc(F)cc21)c1ccccc1.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole?
The InChIKey is NCKSZQLRMGVAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2/c1-12(13-5-3-2-4-6-13)11-21-16-9-14(19)7-8-15(16)20-17(21)10-18/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole?
2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole has a molecular weight of 302.78 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-fluoro-1-(2-phenylpropyl)benzimidazole is sourced from PubChem (CID 104591930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).