1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole

C13H16ClFN2 — CID 60790347

IUPAC1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole
SMILESCCC(C)n1c(C(C)Cl)nc2c(F)cccc21
InChIInChI=1S/C13H16ClFN2/c1-4-8(2)17-11-7-5-6-10(15)12(11)16-13(17)9(3)14/h5-9H,4H2,1-3H3
InChIKeyXXJQARMBEWCYIA-UHFFFAOYSA-N
MW254.74 g/mol
LogP4.45
Rot. Bonds3

About 1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole

1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole (PubChem CID 60790347) has the molecular formula C13H16ClFN2 and a molecular weight of 254.74 g/mol. Its IUPAC name is 1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole.

Molecular Properties

Compound Name1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole
PubChem CID60790347
Molecular FormulaC13H16ClFN2
Molecular Weight254.74 g/mol
Exact Mass254.10
IUPAC Name1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole
SMILESCCC(C)n1c(C(C)Cl)nc2c(F)cccc21
InChIInChI=1S/C13H16ClFN2/c1-4-8(2)17-11-7-5-6-10(15)12(11)16-13(17)9(3)14/h5-9H,4H2,1-3H3
InChIKeyXXJQARMBEWCYIA-UHFFFAOYSA-N
XLogP4.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 54.45
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-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 61482856
methyl 2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]propanoate
CID 61499707
4-chloro-2-(1-chloroethyl)-1-(4-methylhexan-2-yl)benzimidazole
CID 104838352
2-(1-chloroethyl)-1-(2-ethylphenyl)-4-fluorobenzimidazole
CID 60788519
2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole
CID 114041718
2-(1-chloroethyl)-4-fluoro-1-(3-fluoro-2-methylphenyl)benzimidazole
CID 63546689
4-chloro-2-(1-chloroethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 104838172
2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole
CID 79360643
2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326584
2-(1-chloroethyl)-4-fluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 60789844
2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole
CID 60789840
2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 61461290

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole?
The IUPAC name of 1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole (CID 60790347) is 1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole.
What is the SMILES notation for 1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole?
The canonical SMILES for 1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole is CCC(C)n1c(C(C)Cl)nc2c(F)cccc21.
What is the InChIKey of 1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole?
The InChIKey is XXJQARMBEWCYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2/c1-4-8(2)17-11-7-5-6-10(15)12(11)16-13(17)9(3)14/h5-9H,4H2,1-3H3.
What are the key properties of 1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole?
1-butan-2-yl-2-(1-chloroethyl)-4-fluorobenzimidazole has a molecular weight of 254.74 g/mol, XLogP of 4.45, 3 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-(1-chloroethyl)-4-fluorobenzimidazole is sourced from PubChem (CID 60790347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).