2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole

C13H16ClFN2 — CID 54920921

IUPAC2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole
SMILESCCCCCn1c(CCl)nc2c(F)cccc21
InChIInChI=1S/C13H16ClFN2/c1-2-3-4-8-17-11-7-5-6-10(15)13(11)16-12(17)9-14/h5-7H,2-4,8-9H2,1H3
InChIKeyXQUQFFQQVGSOOF-UHFFFAOYSA-N
MW254.74 g/mol
LogP4.10
Rot. Bonds5

About 2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole

2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole (PubChem CID 54920921) has the molecular formula C13H16ClFN2 and a molecular weight of 254.74 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole
PubChem CID54920921
Molecular FormulaC13H16ClFN2
Molecular Weight254.74 g/mol
Exact Mass254.10
IUPAC Name2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole
SMILESCCCCCn1c(CCl)nc2c(F)cccc21
InChIInChI=1S/C13H16ClFN2/c1-2-3-4-8-17-11-7-5-6-10(15)13(11)16-12(17)9-14/h5-7H,2-4,8-9H2,1H3
InChIKeyXQUQFFQQVGSOOF-UHFFFAOYSA-N
XLogP4.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 54.10
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

1-butyl-4-chloro-2-(chloromethyl)benzimidazole
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2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole
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2-(chloromethyl)-4-fluoro-1-(2-pyridin-2-ylethyl)benzimidazole
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2-(chloromethyl)-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
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CID 115326562
4-[2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326548
2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
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2-(chloromethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
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2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole
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2-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]phenol
CID 80721603

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole (CID 54920921) is 2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole is CCCCCn1c(CCl)nc2c(F)cccc21.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole?
The InChIKey is XQUQFFQQVGSOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2/c1-2-3-4-8-17-11-7-5-6-10(15)13(11)16-12(17)9-14/h5-7H,2-4,8-9H2,1H3.
What are the key properties of 2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole?
2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole has a molecular weight of 254.74 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole is sourced from PubChem (CID 54920921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).