1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole

C13H16ClFN2 — CID 43666323

IUPAC1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
SMILESCCC(C)n1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C13H16ClFN2/c1-3-9(2)17-12-5-4-10(15)8-11(12)16-13(17)6-7-14/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyHVTXRSQDBYMMSE-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.93
Rot. Bonds4

About 1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole

1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole (PubChem CID 43666323) has the molecular formula C13H16ClFN2 and a molecular weight of 254.74 g/mol. Its IUPAC name is 1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole.

Molecular Properties

Compound Name1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
PubChem CID43666323
Molecular FormulaC13H16ClFN2
Molecular Weight254.74 g/mol
Exact Mass254.10
IUPAC Name1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
SMILESCCC(C)n1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C13H16ClFN2/c1-3-9(2)17-12-5-4-10(15)8-11(12)16-13(17)6-7-14/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyHVTXRSQDBYMMSE-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
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-(2-chloroethyl)-5-fluoro-1-octan-2-ylbenzimidazole
CID 63546138
2-(2-chloroethyl)-5-fluoro-1-(1-pyrazol-1-ylpropan-2-yl)benzimidazole
CID 61461245
2-(2-chloroethyl)-5-fluoro-1-(1-thiophen-3-ylpropan-2-yl)benzimidazole
CID 61477574
methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61499559
2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 82950751
2-(2-chloroethyl)-6-fluoro-1-(6-methylheptan-2-yl)benzimidazole
CID 63547183
1-butan-2-yl-2-propyl-5-(trifluoromethyl)benzimidazole
CID 46309881
2-(2-chloroethyl)-1-(3,3-dimethylbutan-2-yl)-6-fluorobenzimidazole
CID 113457934
N-ethyl-2-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 62327256
N-[2-(5-fluoro-1-propan-2-ylbenzimidazol-2-yl)ethyl]propan-1-amine
CID 82332245
2-(2-chloroethyl)-6-fluoro-1-(1-thiophen-2-ylpropan-2-yl)benzimidazole
CID 63292395
2-(chloromethyl)-5-fluoro-1-(1-phenylethyl)benzimidazole
CID 43660125

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole?
The IUPAC name of 1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole (CID 43666323) is 1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole.
What is the SMILES notation for 1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole?
The canonical SMILES for 1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole is CCC(C)n1c(CCCl)nc2cc(F)ccc21.
What is the InChIKey of 1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole?
The InChIKey is HVTXRSQDBYMMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2/c1-3-9(2)17-12-5-4-10(15)8-11(12)16-13(17)6-7-14/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole?
1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole has a molecular weight of 254.74 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole is sourced from PubChem (CID 43666323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).