2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole

C14H14ClFN4 — CID 61461290

IUPAC2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
SMILESCC(Cl)c1nc2c(F)cccc2n1CCn1ccnc1
InChIInChI=1S/C14H14ClFN4/c1-10(15)14-18-13-11(16)3-2-4-12(13)20(14)8-7-19-6-5-17-9-19/h2-6,9-10H,7-8H2,1H3
InChIKeyHRCXYWSUGKCHSS-UHFFFAOYSA-N
MW292.75 g/mol
LogP3.37
Rot. Bonds4

About 2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole

2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole (PubChem CID 61461290) has the molecular formula C14H14ClFN4 and a molecular weight of 292.75 g/mol. Its IUPAC name is 2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
PubChem CID61461290
Molecular FormulaC14H14ClFN4
Molecular Weight292.75 g/mol
Exact Mass292.09
IUPAC Name2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
SMILESCC(Cl)c1nc2c(F)cccc2n1CCn1ccnc1
InChIInChI=1S/C14H14ClFN4/c1-10(15)14-18-13-11(16)3-2-4-12(13)20(14)8-7-19-6-5-17-9-19/h2-6,9-10H,7-8H2,1H3
InChIKeyHRCXYWSUGKCHSS-UHFFFAOYSA-N
XLogP3.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 53.37
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-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 61482856
2-(1-chloroethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62533887
2-[2-(1-chloroethyl)-4-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 62844720
2-(1-chloroethyl)-1-(3-cyclopentylpropyl)-4-fluorobenzimidazole
CID 106005319
2-(1-chloroethyl)-4-fluoro-1-[(3-fluorophenyl)methyl]benzimidazole
CID 60789844
2-(1-chloroethyl)-4-fluoro-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole
CID 79360643
2-(1-chloroethyl)-1-(cyclopentylmethyl)-4-fluorobenzimidazole
CID 60790255
2-(1-chloroethyl)-4-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60903372
2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63712999
2-(1-chloroethyl)-3-(4-imidazol-1-ylbutyl)imidazo[4,5-b]pyridine
CID 79274516
4-chloro-2-(1-chloroethyl)-1-(2-pyridin-3-ylethyl)benzimidazole
CID 104837724
2-(1-chloroethyl)-4-fluoro-1-(3-fluoro-2-methylphenyl)benzimidazole
CID 63546689

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole (CID 61461290) is 2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole is CC(Cl)c1nc2c(F)cccc2n1CCn1ccnc1.
What is the InChIKey of 2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
The InChIKey is HRCXYWSUGKCHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4/c1-10(15)14-18-13-11(16)3-2-4-12(13)20(14)8-7-19-6-5-17-9-19/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole?
2-(1-chloroethyl)-4-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole has a molecular weight of 292.75 g/mol, XLogP of 3.37, 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-(2-imidazol-1-ylethyl)benzimidazole is sourced from PubChem (CID 61461290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).