2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole

C13H16ClFN2 — CID 60789840

IUPAC2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole
SMILESCCC(CC)n1c(CCl)nc2c(F)cccc21
InChIInChI=1S/C13H16ClFN2/c1-3-9(4-2)17-11-7-5-6-10(15)13(11)16-12(17)8-14/h5-7,9H,3-4,8H2,1-2H3
InChIKeySQNDOHVFDAFOJJ-UHFFFAOYSA-N
MW254.74 g/mol
LogP4.28
Rot. Bonds4

About 2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole

2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole (PubChem CID 60789840) has the molecular formula C13H16ClFN2 and a molecular weight of 254.74 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole
PubChem CID60789840
Molecular FormulaC13H16ClFN2
Molecular Weight254.74 g/mol
Exact Mass254.10
IUPAC Name2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole
SMILESCCC(CC)n1c(CCl)nc2c(F)cccc21
InChIInChI=1S/C13H16ClFN2/c1-3-9(4-2)17-11-7-5-6-10(15)13(11)16-12(17)8-14/h5-7,9H,3-4,8H2,1-2H3
InChIKeySQNDOHVFDAFOJJ-UHFFFAOYSA-N
XLogP4.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-4-methoxy-1-(1-methoxybutan-2-yl)benzimidazole
CID 113393137
2-(chloromethyl)-4-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole
CID 114041864
2-(chloromethyl)-4-fluoro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazole
CID 61477649
2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole
CID 54920921
2-(chloromethyl)-1-(2-ethylhexyl)-4-fluorobenzimidazole
CID 107817146
1-butan-2-yl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837361
1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole
CID 60790347
2-(chloromethyl)-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 60789839
2-(chloromethyl)-7-fluoro-1-(1-methoxybutan-2-yl)benzimidazole
CID 112740747
ethane;2-ethyl-4-fluoro-1-methylbenzimidazole
CID 176704050
4-chloro-2-(chloromethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838350
2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
CID 60788770

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole (CID 60789840) is 2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole is CCC(CC)n1c(CCl)nc2c(F)cccc21.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole?
The InChIKey is SQNDOHVFDAFOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2/c1-3-9(4-2)17-11-7-5-6-10(15)13(11)16-12(17)8-14/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole?
2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole has a molecular weight of 254.74 g/mol, XLogP of 4.28, 4 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-pentan-3-ylbenzimidazole is sourced from PubChem (CID 60789840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).