2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole

C15H16ClFN4 — CID 61482856

IUPAC2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
SMILESCC(Cl)c1nc2c(F)cccc2n1C(C)Cn1ccnc1
InChIInChI=1S/C15H16ClFN4/c1-10(8-20-7-6-18-9-20)21-13-5-3-4-12(17)14(13)19-15(21)11(2)16/h3-7,9-11H,8H2,1-2H3
InChIKeyAEILEUKHWJCMGH-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.93
Rot. Bonds4

About 2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole

2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole (PubChem CID 61482856) has the molecular formula C15H16ClFN4 and a molecular weight of 306.77 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
PubChem CID61482856
Molecular FormulaC15H16ClFN4
Molecular Weight306.77 g/mol
Exact Mass306.10
IUPAC Name2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
SMILESCC(Cl)c1nc2c(F)cccc2n1C(C)Cn1ccnc1
InChIInChI=1S/C15H16ClFN4/c1-10(8-20-7-6-18-9-20)21-13-5-3-4-12(17)14(13)19-15(21)11(2)16/h3-7,9-11H,8H2,1-2H3
InChIKeyAEILEUKHWJCMGH-UHFFFAOYSA-N
XLogP3.93
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 61461290
methyl 2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]propanoate
CID 61499707
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)-1-(2-ethylphenyl)-4-fluorobenzimidazole
CID 60788519
6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 116738903
7-chloro-2-(chloromethyl)-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 61482660
2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60903372
2-(1-chloroethyl)-1-(cyclopentylmethyl)-4-fluorobenzimidazole
CID 60790255
1-[2-chloro-2-(2,4-difluorophenyl)ethyl]imidazole
CID 21402230
2-(1-chloroethyl)-1-cyclohexyl-4-fluorobenzimidazole
CID 54920356

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole (CID 61482856) is 2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole is CC(Cl)c1nc2c(F)cccc2n1C(C)Cn1ccnc1.
What is the InChIKey of 2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole?
The InChIKey is AEILEUKHWJCMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4/c1-10(8-20-7-6-18-9-20)21-13-5-3-4-12(17)14(13)19-15(21)11(2)16/h3-7,9-11H,8H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole?
2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole has a molecular weight of 306.77 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-4-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole is sourced from PubChem (CID 61482856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).