2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole

C15H20ClFN4 — CID 63897287

IUPAC2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole
SMILESCN1CCN(C)C(Cn2c(CCl)nc3cc(F)ccc32)C1
InChIInChI=1S/C15H20ClFN4/c1-19-5-6-20(2)12(9-19)10-21-14-4-3-11(17)7-13(14)18-15(21)8-16/h3-4,7,12H,5-6,8-10H2,1-2H3
InChIKeyVREJTZFSMUKHMP-UHFFFAOYSA-N
MW310.80 g/mol
LogP2.16
Rot. Bonds3

About 2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole

2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole (PubChem CID 63897287) has the molecular formula C15H20ClFN4 and a molecular weight of 310.80 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole
PubChem CID63897287
Molecular FormulaC15H20ClFN4
Molecular Weight310.80 g/mol
Exact Mass310.14
IUPAC Name2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole
SMILESCN1CCN(C)C(Cn2c(CCl)nc3cc(F)ccc32)C1
InChIInChI=1S/C15H20ClFN4/c1-19-5-6-20(2)12(9-19)10-21-14-4-3-11(17)7-13(14)18-15(21)8-16/h3-4,7,12H,5-6,8-10H2,1-2H3
InChIKeyVREJTZFSMUKHMP-UHFFFAOYSA-N
XLogP2.16
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 52.16
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)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole (CID 63897287) is 2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole is CN1CCN(C)C(Cn2c(CCl)nc3cc(F)ccc32)C1.
What is the InChIKey of 2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole?
The InChIKey is VREJTZFSMUKHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN4/c1-19-5-6-20(2)12(9-19)10-21-14-4-3-11(17)7-13(14)18-15(21)8-16/h3-4,7,12H,5-6,8-10H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole?
2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole has a molecular weight of 310.80 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole is sourced from PubChem (CID 63897287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).